CAS No.96990-18-0,MOMORDINIC Suppliers

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Basic Information

Molecular Structure:
CAS No.:	96990-18-0
Name:	MOMORDINIC
Article Data:	2

Formula:	C₄₁H₆₄O₁₃
Molecular Weight:	764.951
Synonyms:	(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronic acid;
Density:	1.35 g/cm³
Melting Point:	238-240 °C
Boiling Point:	886.229 °C at 760 mmHg
Flash Point:	263.092 °C
Safety:	24/25
PSA:	212.67000
LogP:	3.61340

Synthetic route

: 3-O-[β-D-glucopyranosyl-(1-2)-(β-D-xylopyranosyl-(1-3))-β-D-glucuronopyranosyl]-3β-hydroxyolean-12-en-28-oic acid

A: 96990-18-0
(3β)-17-carboxy-28-norolean-12-en-3-yl 3'-O-(β-D-xylopyranosyl)-β-D-glucuronide

B: 26020-14-4, 108322-31-2
calenduloside E

C: zingibroside R1

Conditions

Conditions	Yield
With sulfuric acid at 80℃; for 10h;	A 14 mg B 31 mg C 23 mg

...Expand

: 96990-18-0
(3β)-17-carboxy-28-norolean-12-en-3-yl 3'-O-(β-D-xylopyranosyl)-β-D-glucuronide

: 26020-14-4, 108322-31-2
calenduloside E

Conditions

Conditions	Yield
With hydrogenchloride	32 mg

: 96990-18-0
(3β)-17-carboxy-28-norolean-12-en-3-yl 3'-O-(β-D-xylopyranosyl)-β-D-glucuronide

A: 508-02-1
Oleanolic acid

B: 26020-14-4, 108322-31-2
calenduloside E

Conditions

Conditions	Yield
With sulfuric acid at 80℃; for 10h;	A n/a B 34 mg

: 67-56-1
methanol

: 96990-18-0
(3β)-17-carboxy-28-norolean-12-en-3-yl 3'-O-(β-D-xylopyranosyl)-β-D-glucuronide

: momordin Ic 6'-methyl ester

Conditions

Conditions	Yield
With hydrogenchloride for 2.5h; Heating;	26 mg

: 96990-18-0
(3β)-17-carboxy-28-norolean-12-en-3-yl 3'-O-(β-D-xylopyranosyl)-β-D-glucuronide

: oleanolic acid 3-O-β-D-xylopyranosyl-(1->3)-β-D-glucopyranoside

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 26 mg / 3 percent HCl / 2.5 h / Heating 2: 45 mg / NaBH4 / methanol / 1 h / Ambient temperature View Scheme

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Specification

The Momordin Ic, with the CAS registry number 96990-18-0, is also known as Olean-12-en-28-oic acid, 3-[(3-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl)oxy]-, (3β)-. This chemical's molecular formula is C₄₁H₆₄O₁₃ and molecular weight is 764.94. What's more, its systematic name is called (3β)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronic acid. Momordin Ic is obtained as colorless fine crystals that decompose at 240 °C. It inhibits gastric emptying in mice.

Physical properties about Momordin Ic are: (1)ACD/LogP: 6.721; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 14.69; (6)ACD/BCF (pH 7.4): 1.37; (7)ACD/KOC (pH 5.5): 21.01; (8)ACD/KOC (pH 7.4): 1.95; (9)#H bond acceptors: 13; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 212.67 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 194.99 cm³; (15)Molar Volume: 565.541 cm³; (16)Polarizability: 77.3×10^-24 cm³; (17)Surface Tension: 66.036 dyne/cm; (18)Density: 1.353 g/cm³; (19)Flash Point: 263.092 °C; (20)Enthalpy of Vaporization: 146.304 kJ/mol; (21)Boiling Point: 886.229 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@]72[C@H](/C1=C/C[C@H]6[C@](C)([C@]1(C)CC2)CC[C@@H]5[C@]6(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)C5(C)C)CC(C)(C)CC7
(2) InChI: InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1
(3) InChIKey: HWYBGIDROCYPOE-WEAQAMGWSA-N