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892869-59-9

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Basic Information
CAS No.: 892869-59-9
Name: (2Z)-2-(Hydroxymethylene)-3-oxoolean-12-en-28-oic acid phenylmethyl ester
Article Data: 1
Molecular Structure:
Molecular Structure of 892869-59-9 ((2Z)-2-(Hydroxymethylene)-3-oxoolean-12-en-28-oic acid phenylmethyl ester)
Formula: C38H52O4
Molecular Weight: 572.82
Synonyms: 2-(Hydroxymethylidene)-3-oxoolean-12-en-28-oicacid benzyl ester;Benzyl 2-(hydroxymethylidene)-3-oxoolean-12-en-28-oate;olean-12-en-28-oic acid, 2-(hydroxymethylene)-3-oxo-, phenylmethyl ester, (2Z)-;Benzyl (2Z)-2-(hydroxymethylene)-3-oxoolean-12-en-28-oate;
Density: 1.13 g/cm3
Boiling Point: 638.9 °C at 760 mmHg
Flash Point: 189.9 °C
PSA: 63.60000
LogP: 9.15240
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  • (2Z)-2-(HYDROXYMETHYLENE)-3-OXOOLEAN-12-EN-28-OIC ACID BENZYL ESTERCAS

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    (2Z)-2-(HYDROXYMETHYLENE)-3-OXOOLEAN-12-EN-28-OIC ACID BENZYL ESTERCASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The (2Z)-2-(Hydroxymethylene)-3-oxoolean-12-en-28-oic acid phenylmethyl ester, with the CAS registry number 892869-59-9, is also called olean-12-en-28-oic acid, 2-(hydroxymethylene)-3-oxo-, phenylmethyl ester, (2Z)-. It belongs to the product category of Pentacyclic Triterpenes. And the molecular formula of the chemical is C38H52O4.

The characteristics of (2Z)-2-(Hydroxymethylene)-3-oxoolean-12-en-28-oic acid phenylmethyl ester are as followings: (1)ACD/LogP: 10.61; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.57; (4)ACD/LogD (pH 7.4): 7.8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 106430.3; (7)ACD/KOC (pH 5.5): 1277758.13; (8)ACD/KOC (pH 7.4): 22041.77; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 167.57 cm3; (15)Molar Volume: 503.3 cm3; (16)Polarizability: 66.43×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 189.9 °C; (20)Enthalpy of Vaporization: 99.16 kJ/mol; (21)Boiling Point: 638.9 °C at 760 mmHg; (22)Vapour Pressure: 3.38E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the 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(C/C(=C/O)/C(=O)[C@]5(C)C)C)C)C)(CC1)C(=O)OCc6ccccc6)C
(2)InChI: InChI=1/C38H52O4/c1-33(2)17-19-38(32(41)42-24-25-11-9-8-10-12-25)20-18-36(6)27(28(38)22-33)13-14-30-35(5)21-26(23-39)31(40)34(3,4)29(35)15-16-37(30,36)7/h8-13,23,28-30,39H,14-22,24H2,1-7H3/b26-23-/t28-,29-,30+,35-,36+,37+,38-/m0/s1
(3)InChIKey: LQBSYZNNVWOVJN-HKJCDUAOBG