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Abrusgenic acid

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Name

Abrusgenic acid

EINECS N/A
CAS No. 84108-17-8 Density 1.14 g/cm3
PSA 77.76000 LogP 6.20440
Solubility N/A Melting Point N/A
Formula C30H48O4 Boiling Point 584.1 °C at 760 mmHg
Molecular Weight 472.709 Flash Point 321.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 84108-17-8 (3β,22α-Dihydroxyolean-12-en-29-oic acid) Hazard Symbols N/A
Synonyms

Maytenfolic acid;Olean-12-en-29-oic acid,3,22-dihydroxy-,(3a,20R,22R)-;

 

Abrusgenic acid Specification

The Abrusgenic acid, with the CAS registry number 84108-17-8, is also known as 3β,22α-Dihydroxyolean-12-en-29-oic acid. This chemical's molecular formula is C30H48O4 and molecular weight is 472.6997. Its systematic name is called (3β,5ξ,9ξ,14ξ)-3,22-dihydroxyolean-12-en-29-oic acid.

Physical properties of Abrusgenic acid: (1)ACD/LogP: 7.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.38; (4)ACD/LogD (pH 7.4): 4.58; (5)ACD/BCF (pH 5.5): 24801.11; (6)ACD/BCF (pH 7.4): 389.99; (7)ACD/KOC (pH 5.5): 26339.27; (8)ACD/KOC (pH 7.4): 414.18; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 135.08 cm3; (14)Molar Volume: 412.7 cm3; (15)Surface Tension: 48.9 dyne/cm; (16)Density: 1.14 g/cm3; (17)Flash Point: 321.1 °C; (18)Enthalpy of Vaporization: 100.2 kJ/mol; (19)Boiling Point: 584.1 °C at 760 mmHg; (20)Vapour Pressure: 4.48E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@]4(C)C[C@H]3C/2=C/CC1[C@@]5(C(CC[C@]1(C\2(CC[C@@]3(C)C(O)C4)C)C)C(C)(C)[C@@H](O)CC5)C
(2)InChI: InChI=1/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21?,22-,23?,26-,27+,28-,29?,30+/m0/s1
(3)InChIKey: JTBGJQZJEYVBJZ-NWNUJMDIBC

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