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464-92-6

Basic Information
CAS No.: 464-92-6
Name: Asiatic acid
Article Data: 17
Cas Database
Molecular Structure:
Molecular Structure of 464-92-6 (Asiatic acid)
Formula: C30H48O5
Molecular Weight: 488.708
Synonyms: Asiaticacid (6CI);Urs-12-en-28-oic acid, 2a,3b,23-trihydroxy- (7CI,8CI);2a,23-Dihydroxyursolic acid;2a,3b,23-Trihydroxyurs-12-en-28-oicacid;NSC 166063;Urs-12-en-28-oic acid,2,3,23-trihydroxy-, (2α,3β,4α)-;(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aS,14bR)-10,11-Dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;
EINECS: 482-720-9
Density: 1.19 g/cm3
Melting Point: 325-330 °C(lit.)
Boiling Point: 609.446 °C at 760 mmHg
Flash Point: 336.403 °C
Solubility: Soluble in dimethyl sulfoxide, ethanol and dimethylformamide. Sparingly soluble in water
Appearance: powder
Hazard Symbols: IrritantXi
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 97.99000
LogP: 5.03270
Raw Materials
16830-15-2
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    Asiatic acid

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Specification

The Asiatic acid, with the CAS registry number 464-92-6, is also known as Urs-12-en-28-oic acid,2,3,23-trihydroxy-, (2α,3β,4α)-. It belongs to the product categories of Pentacyclic Triterpenes; Steroids; The group of Asiaticoside; C13 to C42+; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C30H48O5 and molecular weight is 488.70. What's more, its systematic name is (2α,3β)-2,3,23-Trihydroxyurs-12-en-28-oic acid. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light. It is triterpene acid.

Physical properties of Asiatic acid are: (1)ACD/LogP: 5.748; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.85; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 1740.23; (6)ACD/BCF (pH 7.4): 27.44; (7)ACD/KOC (pH 5.5): 4037.06; (8)ACD/KOC (pH 7.4): 63.66; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 97.99 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 136.571 cm3; (15)Molar Volume: 410.816 cm3; (16)Polarizability: 54.141×10-24cm3; (17)Surface Tension: 53.05 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 336.403 °C; (20)Enthalpy of Vaporization: 103.832 kJ/mol; (21)Boiling Point: 609.446 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of Asiatic acid: it can be used to produce 2a,3b,23-trihydroxy-urs-12-en-28-oic acid methyl ester at the temperature of 0 °C. The reaction time is 1 hour. The yield is about 100%.

Asiatic acid can be used to produce 2a,3b,23-trihydroxy-urs-12-en-28-oic acid methyl ester at the temperature of 0 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@]54[C@H](/C3=C/C[C@@H]2[C@]1(C[C@@H](O)[C@H](O)[C@@]([C@@H]1CC[C@@]2(C)[C@]3(C)CC4)(C)CO)C)[C@@H](C)[C@H](C)CC5
(2)Std. InChI: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
(3)Std. InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N