Name: Hederacoside C
SKU: 14216-03-6

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Basic Information

Molecular Structure:
CAS No.:	14216-03-6
Name:	Hederacoside C

Formula:	C₅₉H₉₆O₂₆
Molecular Weight:	1221.4
Synonyms:	Glucopyranose,O-6-deoxy-a-L-mannopyranosyl-(1;6)-, 1-ester with 3b-[[2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oicacid, b-D- (8CI);2)-a-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid O-a-L-rhamnopyranosyl-(1;2)-a-L-arabinopyranosylhederagenin28-O-a-L-rhamnopyranosyl-(1;Akebia saponin PK;Akeboside Sth;Glycoside L-H2;Hederacoside C;Hederasaponin C;Hederoside H1;Kalopanaxsaponin B;Kizuta saponin K12;Koronaroside B;Pericarsaponin Pk;Pulsatilla saponin F;Saponin K12;Saponin PK;Tauroside H2;
EINECS:	238-072-2
Density:	1.48 g/cm³
Melting Point:	222 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	22-24/25
PSA:	412.82000
LogP:	-2.54440

Synthetic route

: 97240-03-4
hederagenin-3-O-α-L-rhamnopyranosyl-(1->2)-O-α-L-arabinopyranosyl-28-O-α-L-rhamnopyranosyl-(1->4)-O-6-O-acetyl-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester

: 14216-03-6
HN-saponin P

Conditions

Conditions	Yield
With potassium hydroxide for 20h; Ambient temperature;	12 mg
With potassium hydroxide for 20h; Ambient temperature;	14 mg
With ammonia In ethanol; water at 20℃;

: 3-O-β-D-glucopyranosyl (1-4)-β-D-xylopyranosyl (1-3)-α-L-rhamnopyranosyl (1-2)-α-L-arabinopyranosyl-23-hydroxyolean-12-en-28-O-α-L-rhamnopyranosyl (1-4)-β-D-glucopyranosyl (1-6)-β-D-glucopyranosyl ester

A: 14216-03-6
HN-saponin P

B: 119742-55-1
hederagenin-3-O-β-D-xylopyranosyl-(1->3)-O-α-L-rhamnopyranosyl-(1->2)-O-α-L-arabinopyranosyl-28-O-α-L-rhamnopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester

C: 27013-91-8
alpha-Hederin

D: 904684-90-8
hederagenin 3-O-β-D-glucopyranosyl-(1->4)-O-β-D-xylopyranosyl-(1->3)-O-α-L-rhamnopyranosyl-(1->2)-O-α-L-arabinopyranoside

Conditions

Conditions	Yield
With Eubacterium A44; general anaerobic medium at 37℃; for 20h; Product distribution; Further Variations:; Reagents;	A 0.00415 mmol B 0.00279 mmol C 0.00099 mmol D 0.00428 mmol

...Expand

: 14216-03-6
HN-saponin P

A: 33289-85-9
dipsacoside B

B: 17184-21-3
prosapogenin

C: 99624-66-5
hederagenin 28-O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester

D: 27013-91-8
alpha-Hederin

Conditions

Conditions	Yield
With sulfuric acid In ethanol for 2h; Heating; Further byproducts given;	A 270 mg B n/a C 135 mg D n/a

...Expand

: 14216-03-6
HN-saponin P

A: 17184-21-3
prosapogenin

B: 39524-08-8
3-O-<α-L-arabinopyranosyl>hederagenin 28-O-<β-D-glucopyranosyl-(1-6)-β-D-glucopyranoside>

C: 99624-66-5
hederagenin 28-O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester

D: 27013-91-8
alpha-Hederin

Conditions

Conditions	Yield
With sulfuric acid In ethanol for 2h; Heating; Further byproducts given;	A n/a B 180 mg C 135 mg D n/a

...Expand

: 14216-03-6
HN-saponin P

A: 17184-21-3
prosapogenin

B: 99624-66-5
hederagenin 28-O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester

C: 57539-70-5
3β,23-dihydroxyolean-12-en-28-oic acid O-α-L-rhamnopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl ester

D: 27013-91-8
alpha-Hederin

Conditions

Conditions	Yield
With sulfuric acid In ethanol for 2h; Heating; Further byproducts given;	A n/a B 135 mg C 155 mg D n/a

...Expand

: 14216-03-6
HN-saponin P

A: 17184-21-3
prosapogenin

B: 99624-66-5
hederagenin 28-O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester

C: 12672-45-6
cauloside D

D: 27013-91-8
alpha-Hederin

Conditions

Conditions	Yield
With sulfuric acid In ethanol for 2h; Heating; Further byproducts given;	A n/a B 135 mg C n/a D n/a

...Expand

: 14216-03-6
HN-saponin P

A: 465-99-6
hedaragenin

B: 17184-21-3
prosapogenin

Conditions

Conditions	Yield
With Bacteroides JY-6; Bifidobacterium K-111 In various solvent(s) at 37℃; for 36h;	A 24 mg B 8 mg

: 14216-03-6
HN-saponin P

: 27013-91-8
alpha-Hederin

Conditions

Conditions	Yield
With potassium hydroxide; water for 1h; Heating;	40 mg
With potassium hydroxide In methanol; water at 100℃; for 2h;
With ammonium hydroxide In ethanol for 15h; Reflux;

: 14216-03-6
HN-saponin P

: 17184-21-3
prosapogenin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 180 mg / 0.05 N H2SO4 / ethanol / 2 h / Heating 2: 35 mg / cellulase / acetic acid; H2O / 15 h / 37 °C View Scheme

: 14216-03-6
HN-saponin P

: 39524-13-5
3β-[(α-L-arabinopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid 28-β-D-glucopyranosyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 180 mg / 0.05 N H2SO4 / ethanol / 2 h / Heating 2: 15 mg / cellulase / acetic acid; H2O / 15 h / 37 °C View Scheme

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Specification

The Hederacoside C, with the CAS registry number 14216-03-6, is also known as (3beta,4alpha)-3-[[2-O-(6-Deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid O-6-deoxy-alpha-l-mannopyranosyl-(1->4)-O-beta-d-glucopyranosyl-(1->6)-beta-d-glucopyranosyl ester. It belongs to the product categories of AliphaticAnalytical Standards; Herbal Drugs Chromatography; Alcohols; Chemical Class; Esters Alphabetic; H; HA -HT Chemical Class; Heterocyclics; Life Sciences Standards; Natural Compounds; Natural Compounds Chemical Class; Natural Terpene Standards Chemical Class; Oxygen Containing Chemical Class; Polyhydroxy Compound. Its EINECS registry number is 238-072-2. This chemical's molecular formula is C₅₉H₉₆O₂₆ and molecular weight is 1221.38. What's more, its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[(3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl](4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate and systematic name is called 6-Deoxy-α-L-mannopyranosyl-(1->4)-D-glucopyranosyl-(1->6)-1-O-[(3β)-3-{[(2ξ)-2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-erythro-pentopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-β-D -glucopyranose.

Physical properties about Hederacoside C are: (1) ACD/LogP: 4.52; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): 4.52; (4) ACD/LogD (pH 7.4): 4.52; (5) ACD/BCF (pH 5.5): 1605.78; (6) ACD/BCF (pH 7.4): 1605.76; (7) ACD/KOC (pH 5.5): 6854.09; (8) ACD/KOC (pH 7.4): 6854.03; (9) #H bond acceptors: 26; (10) #H bond donors: 15; (11) #Freely Rotating Bonds: 29; (12) Polar Surface Area: 247.82 Å²; (13) Index of Refraction: 1.637; (14) Molar Refractivity: 294.5 cm³; (15) Molar Volume: 820.1 cm³; (16) Surface Tension: 81.9 dyne/cm; (17) Density: 1.48 g/cm³; (18) Melting Point: 222 °C.

When you are dealing with this chemical, you should be very careful. This chemical is harmful if swallowed and may cause damage to health. Therefore, you should not breathe dust and avoid contacting with your skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@H]3O[C@H](COC2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]%105[C@H](/C4=C/C[C@H]9[C@](C)([C@]4(C)CC5)CC[C@@H]8[C@]9(C)CC[C@H](O[C @@H]7OC[C@H](O)[C@H](O)C7O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@]8(C)CO)CC(C)(C)CC%10
(2) InChI: InChI=1/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47?,48?,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
(3) InChIKey: RYHDIBJJJRNDSX-PCYDYEHUBA

14216-03-6

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Specification