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Ursolic acid acetate

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Name

Ursolic acid acetate

EINECS N/A
CAS No. 7372-30-7 Density 1.09 g/cm3
PSA 63.60000 LogP 7.66030
Solubility N/A Melting Point N/A
Formula C32H50O4 Boiling Point 567.6 °C at 760 mmHg
Molecular Weight 498.74 Flash Point 171.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7372-30-7 (Ursolic acid acetate) Hazard Symbols N/A
Synonyms

Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-;(1S,2R,4aS,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;Acetylursolic acid;(1S,2R,6aS,6aS,6bR,8aS,12aS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid;Acetyl ursolic acid;

Article Data 94

Ursolic acid acetate Specification

The IUPAC name of Ursolic acid acetate is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid. With the CAS registry number 7372-30-7, it is also named as (3beta)-3-(Acetyloxy)-urs-12-en-28-oic acid. The product's categories are pentacyclic triterpenes and miscellaneous natural products. In addition, its molecular formula is C32H50O4 and its molecular weight is 498.74. 

The other characteristics of Ursolic acid acetate can be summarized as: (1)ACD/LogP: 9.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.02; (4)ACD/LogD (pH 7.4): 7.22; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 40609.91; (7)ACD/KOC (pH 5.5): 754423.94; (8)ACD/KOC (pH 7.4): 11908.28; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 143.1 cm3; (15)Molar Volume: 453.4 cm3; (16)Polarizability: 56.73×10-24cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 171.7 °C; (20)Enthalpy of Vaporization: 93.12 kJ/mol; (21)Boiling Point: 567.6 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-14 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)[C@@]54[C@H](/C3=C/C[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](OC(=O)C)C2(C)C)(C)[C@]3(C)CC4)[C@@H](C)[C@H](C)CC5
(2)InChI:InChI=1/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

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