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57498-76-7

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Basic Information
CAS No.: 57498-76-7
Name: 2,3-O-Diacetylcorosolic acid
Article Data: 9
Molecular Structure:
Molecular Structure of 57498-76-7 (2,3-O-Diacetylcorosolic acid)
Formula: C34H52O6
Molecular Weight: 556.783
Synonyms: (2alpha,3beta)-2,3-Bis(acetyloxy)-urs-12-en-28-oic acid;
Density: 1.13 g/cm3
Boiling Point: 607.2 °C at 760 mmHg
Flash Point: 181.1 °C
PSA: 89.90000
LogP: 7.20190
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Specification

The 2,3-O-Diacetylcorosolic acid with its cas register number is 57498-76-7. It also can be called as (2alpha,3beta)-2,3-Bis(acetyloxy)-urs-12-en-28-oic acid and the Systematic name about this chemical is (2alpha,3beta)-2,3-bis(acetyloxy)urs-12-en-28-oic acid. It belongs to the Pentacyclic Triterpenes.

Physical properties about 2,3-O-Diacetylcorosolic acid are: (1)ACD/LogP: 9.23; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.33; (4)ACD/LogD (pH 7.4): 6.53; (5)ACD/BCF (pH 5.5): 762027.06; (6)ACD/BCF (pH 7.4): 12009.7; (7)ACD/KOC (pH 5.5): 312564.97; (8)ACD/KOC (pH 7.4): 4926.09; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 89.9Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 154.2 cm3; (15)Molar Volume: 488.8 cm3; (16)Polarizability: 61.13x10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Enthalpy of Vaporization: 98.54 kJ/mol; (19)Vapour Pressure: 2.61E-16 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)
(2)InChI: InChI=1/C34H52O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19-20,24-28H,11-18H2,1-9H3,(H,37,38)/t19-,20+,24-,25+,26-,27+,28+,31+,32-,33-,34+/m1/s1
(3)InChIKey: LHSSNRACHZBMIY-JPEWKLRBBK
(4)Std. InChI: InChI=1S/C34H52O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19-20,24-28H,11-18H2,1-9H3,(H,37,38)/t19-,20+,24-,25+,26-,27+,28+,31+,32-,33-,34+/m1/s1
(5)Std. InChIKey: LHSSNRACHZBMIY-JPEWKLRBSA-N