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130289-37-1

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Basic Information
CAS No.: 130289-37-1
Name: 2-O-Acetylcorosolic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 130289-37-1 (2-O-Acetylcorosolic acid)
Formula: C32H50O5
Molecular Weight: 514.746
Synonyms: 2-O-Acetylcorosolicacid;Cecropic acid;(2α,3β)-2-(acetyloxy)-3-hydroxyurs-12-en-28-oic acid;urs-12-en-28-oic acid, 2-(acetyloxy)-3-hydroxy-, (2α,3β)-;(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-11-acetoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid;cecropic acid;
Density: 1.14g/cm3
Boiling Point: 591.7 °C at 760 mmHg
Flash Point: 180.2 °C
PSA: 83.83000
LogP: 6.63110
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Specification

The 2-O-Acetylcorosolic acid, with the CAS registry number 130289-37-1, has the systematic name of (2α,3β)-2-(acetyloxy)-3-hydroxyurs-12-en-28-oic acid. It belongs to the product category of Pentacyclic Triterpenes. And the molecular formula of the chemical is C32H50O5.

The characteristics of 2-O-Acetylcorosolic acid are as followings: (1)ACD/LogP: 8.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.16; (4)ACD/LogD (pH 7.4): 5.36; (5)ACD/BCF (pH 5.5): 99630.02; (6)ACD/BCF (pH 7.4): 1571.02; (7)ACD/KOC (pH 5.5): 73132.99; (8)ACD/KOC (pH 7.4): 1153.2; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 83.83 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 144.61 cm3; (15)Molar Volume: 451.2 cm3; (16)Polarizability: 57.33×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 180.2 °C; (20)Enthalpy of Vaporization: 101.29 kJ/mol; (21)Boiling Point: 591.7 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-16 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)[C@@]35CC[C@@H](C)[C@H](C)[C@H]5\C4=C\C[C@H]2[C@@](C)(CC[C@@H]1[C@]2(C)C[C@@H](OC(C)=O)[C@H](O)[C@@]1(C)C)[C@]4(C)CC3
(2)InChI: InChI=1/C32H50O5/c1-18-11-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)9-10-24-29(6)17-22(37-20(3)33)26(34)28(4,5)23(29)12-13-31(24,30)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
(3)InChIKey: GJRGKZWNIQVOIY-FXZBVTQXBS