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Basic Information
CAS No.: 892869-52-2
Name: 2-(Hydroxyimino)-3-oxo-olean-12-en-28-oic acid phenylmethyl ester
Molecular Structure:
Molecular Structure of 892869-52-2 (2-(Hydroxyimino)-3-oxo-olean-12-en-28-oic acid phenylmethyl ester)
Formula: C37H51NO4
Molecular Weight: 573.81
Synonyms: Olean-12-en-28-oic acid, 2-(hydroxyimino)-3-oxo-, phenylmethyl ester;Benzyl 2-(hydroxyimino)-3-oxoolean-12-en-28-oate;
Density: 1.18 g/cm3
Boiling Point: 644.3 °C at 760 mmHg
Flash Point: 343.5 °C
PSA: 75.96000
LogP: 8.54070
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Specification

The 2-(Hydroxyimino)-3-oxo-olean-12-en-28-oic acid phenylmethyl ester, with the CAS registry number 892869-52-2, is also known as Benzyl 2-(hydroxyimino)-3-oxoolean-12-en-28-oate. It belongs to the product category of Pentacyclic Triterpenes. This chemical's molecular formula is C37H51NO4 and molecular weight is 573.81. Its systematic name is called olean-12-en-28-oic acid, 2-(hydroxyimino)-3-oxo-, phenylmethyl ester.

Physical properties about 2-(Hydroxyimino)-3-oxo-olean-12-en-28-oic acid phenylmethyl ester are: (1)ACD/LogP: 9.66; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.66; (4)ACD/LogD (pH 7.4): 9.66; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 4306039.5; (8)ACD/KOC (pH 7.4): 4232021; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 166.67 cm3; (14)Molar Volume: 485.2 cm3; (15)Surface Tension: 43.5 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 343.5 °C; (18)Enthalpy of Vaporization: 99.9 kJ/mol; (19)Boiling Point: 644.3 °C at 760 mmHg; (20)Vapour Pressure: 1.75E-17 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(=O)[C@]5(C)C)C)C)C)(CC1)C(=O)OCc6ccccc6)C
(2)InChI: InChI=1/C37H51NO4/c1-32(2)17-19-37(31(40)42-23-24-11-9-8-10-12-24)20-18-35(6)25(26(37)21-32)13-14-29-34(5)22-27(38-41)30(39)33(3,4)28(34)15-16-36(29,35)7/h8-13,26,28-29,41H,14-23H2,1-7H3/t26-,28-,29+,34-,35+,36+,37-/m0/s1
(3)InChIKey: PBDXAWBWCWNTHY-JKSHRDJABD