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| CAS No.: | 892869-53-3 |
|---|---|
| Name: | 2,3-Bis(hydroxyimino)olean-12-en-28-oic acid phenylmethyl ester |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C37H52N2O4 |
| Molecular Weight: | 588.82 |
| Synonyms: | Benzyl2,3-dihydroxyiminooleanolate;2,3-Bis(hydroxyimino)olean-12-en-28-oic acid phenylmethyl ester; |
| Density: | 1.2 g/cm3 |
| Boiling Point: | 676 °C at 760 mmHg |
| Flash Point: | 362.6 °C |
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
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- Total:4 Page 1 of 1 1
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Specification
The CAS register number of 2,3-Bis(hydroxyimino)olean-12-en-28-oic acid phenylmethyl ester is 892869-53-3. The systematic name about this chemical is olean-12-en-28-oic acid, 2,3-bis(hydroxyimino)-, phenylmethyl ester. The molecular formula about this chemical is C37H52N2O4 and the molecular weight is 588.82. It belongs to the Pentacyclic Triterpenes.
Physical properties about 2,3-Bis(hydroxyimino)olean-12-en-28-oic acid phenylmethyl ester are: (1)ACD/LogP: 10.13; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.12; (4)ACD/LogD (pH 7.4): 10.12; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7672271; (8)ACD/KOC (pH 7.4): 7670805.5; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 91.48Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 169.73 cm3; (15)Molar Volume: 489.9 cm3; (16)Polarizability: 67.28x10-24cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Enthalpy of Vaporization: 104.26 kJ/mol; (19)Boiling Point: 676 °C at 760 mmHg; (20)Vapour Pressure: 3.38E-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]1(C[C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=NO)C(=NO)[C@]5(C)C)C)C)C)(CC1)C(=O)OCc6ccccc6)C
(2)InChI: InChI=1/C37H52N2O4/c1-32(2)17-19-37(31(40)43-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27(38-41)30(39-42)33(3,4)28(34)15-16-36(29,35)7/h8-13,26,28-29,41-42H,14-23H2,1-7H3/t26-,28-,29+,34-,35+,36+,37-/m0/s1
(3)InChIKey: QPNCOGYYNUSGOI-JKSHRDJABM
(4)Std. InChI: InChI=1S/C37H52N2O4/c1-32(2)17-19-37(31(40)43-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27(38-41)30(39-42)33(3,4)28(34)15-16-36(29,35)7/h8-13,26,28-29,41-42H,14-23H2,1-7H3/t26-,28-,29+,34-,35+,36+,37-/m0/s1
(5)Std. InChIKey: QPNCOGYYNUSGOI-JKSHRDJASA-N