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58479-68-8

Basic Information
CAS No.: 58479-68-8
Name: Olean-12-en-28-oicacid, 3-(b-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-,O-D-apio-b-D-furanosyl-(1®3)-O-b-D-xylopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®2)-a-L-arabinopyranosyl ester, (2b,3b,16a)-
Molecular Structure:
Molecular Structure of 58479-68-8 (Olean-12-en-28-oicacid, 3-(b-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-,O-D-apio-b-D-furanosyl-(1®3)-O-b-D-xylopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®2)-a-L-arabinopyranosyl ester, (2b,3b,16a)-)
Formula: C57H92O28
Molecular Weight: 1225.34
Synonyms: PlatycodinD;
EINECS: N/A
Density: 1.56 g/cm3
Melting Point: approximate 217℃ (dec.)
Boiling Point: N/A
Flash Point: N/A
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety: 24/25
Transport Information: N/A
PSA: 453.28000
LogP: -5.37820
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    Platycodin DAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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    58479-68-8 Application:intermediate

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Specification

The Platycodin D, with CAS registry number 58479-68-8, has the systematic name of 3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,16alpha)-3-(beta-D-glucopyranosyloxy)-2,16,23,2 4-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose. Its molecular weight is 1225.3236. And the chemical formula of this chemical is C57H92O28.

Physical properties of Platycodin D: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.69; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.08; (8)ACD/KOC (pH 7.4): 10.08; (9)#H bond acceptors: 28; (10)#H bond donors: 17; (11)#Freely Rotating Bonds: 32; (12)Polar Surface Area: 266.28 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 288.36 cm3; (15)Molar Volume: 781.6 cm3; (16)Polarizability: 114.31×10-24cm3; (17)Surface Tension: 92.1 dyne/cm; (18)Density: 1.56 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@H]2O)[C@@H](O)[C@H]3O)[C@@]%108[C@H](/C7=C/C[C@@H]6[C@@]9(C)C[C@H](O)[C@H](O[C@@H]5 O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@@H]9CC[C@@]6(C)[C@]7(C)C[C@H]8O)CC(C)(C)CC%10
(2)InChI: InChI=1/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
(3)InChIKey: CYBWUNOAQPMRBA-NDTOZIJEBY
(4)Std. InChI: InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
(5)Std. InChIKey: CYBWUNOAQPMRBA-NDTOZIJESA-N