-
Name
2α,3β,19α-Trihydroxyolean-12-en-28-oic acid
- EINECS
- CAS No. 31298-06-3
- Article Data4
- CAS DataBase
- Density 1.19 g/cm3
- Solubility
- Melting Point 275-276 °C
- Formula C30H48O5
- Boiling Point 602.688 °C at 760 mmHg
- Molecular Weight 488.708
- Flash Point 332.32 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Arjunicacid;Arjuntriterpenic acid;
- PSA 97.99000
- LogP 5.17520
Arjunic acid Specification
The Arjunic acid, with the CAS registry number 31298-06-3, is also known as Olean-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta,19alpha)-. This chemical's molecular formula is C30H48O5 and molecular weight is 488.70. Its IUPAC name is called (4aS,6aS,6aS,6bR,10R,11R,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl 1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Physical properties of Arjunic acid: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 2375; (6)ACD/BCF (pH 7.4): 38; (7)ACD/KOC (pH 5.5): 4373; (8)ACD/KOC (pH 7.4): 70; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.58; (13)Molar Refractivity: 136.6 cm3; (14)Molar Volume: 410.614 cm3; (15)Surface Tension: 52.831 dyne/cm; (16)Density: 1.19 g/cm3; (17)Flash Point: 332.32 °C; (18)Enthalpy of Vaporization: 102.861 kJ/mol; (19)Boiling Point: 602.688 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)[C@@]35CC[C@](C)(C)[C@@H](O)[C@H]5\C4=C\C[C@H]2[C@@](C)(CC[C@@H]1[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)C)[C@]4(C)CC3
(2)InChI: InChI=1/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
(3)InChIKey: XJMYUPJDAFKICJ-YZTGESMEBT
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