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| CAS No.: | 4339-72-4 |
|---|---|
| Name: | Oleanolic acid 3-acetate |
| Molecular Structure: | |
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| Formula: | C32H50O4 |
| Molecular Weight: | 498.747 |
| Synonyms: | 3-pyridazinamine, 6-(ethylthio)-; |
| EINECS: | 2017-001-1 |
| Density: | 1.10g/cm3 |
| Melting Point: | 265-268 °C |
| Boiling Point: | 564.4 °C at 760 mmHg |
| Flash Point: | 170.4 °C |
| PSA: | 63.60000 |
| LogP: | 7.80440 |
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Specification
The Oleanolic acid 3-acetate, with CAS registry number 4339-72-4, belongs to the following product category: Pentacyclic triterpenes. It has the systematic name of (3β)-3-(acetyloxy)olean-12-en-28-oic acid. And its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid. And the chemical formula of this chemical is C32H50O4.
Physical properties of Oleanolic acid 3-acetate: (1)ACD/LogP: 9.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.04; (4)ACD/LogD (pH 7.4): 7.23; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 41013.29; (7)ACD/KOC (pH 5.5): 745741.25; (8)ACD/KOC (pH 7.4): 11738.36; (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: 1.545; (14)Molar Refractivity: 143.15 cm3; (15)Molar Volume: 452.5 cm3; (16)Polarizability: 56.75×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Enthalpy of Vaporization: 92.69 kJ/mol; (19)Vapour Pressure: 3.22E-14 mmHg at 25°C.
You can still convert the following datas into molecular 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)CC(C)(C)CC5
(2)InChI: InChI=1/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
(3)InChIKey: RIXNFYQZWDGQAE-DFHVBEEKBL
(4)Std. InChI: InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
(5)Std. InChIKey: RIXNFYQZWDGQAE-DFHVBEEKSA-N