Name: 3-Oxo-olean-12-en-28-oic acid
SKU: 17990-42-0

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Basic Information

Molecular Structure:
CAS No.:	17990-42-0
Name:	3-Oxo-olean-12-en-28-oic acid
Article Data:	100

Formula:	C₃₀H₄₆O₃
Molecular Weight:	454.693
Synonyms:	3-Ketooleanolicacid;3-Oxoolean-12-en-28-oic acid;3-Oxooleanolic acid;BLE 99006;Oleanonicacid;STX 50;
Density:	1.099 g/cm³
Melting Point:	190 °C
Boiling Point:	551.704 °C at 760 mmHg
Flash Point:	301.52 °C
PSA:	54.37000
LogP:	7.44180

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Specification

The 3-Oxo-olean-12-en-28-oic acid, with the cas registry number 17990-42-0, has the systematic name of 3-oxoolean-12-en-28-oic acid. And its product belongs to the category of Pentacyclic triterpenes. The molecular formula of the chemical is C₃₀H₄₆O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 201714; (6)ACD/BCF (pH 7.4): 3177; (7)ACD/KOC (pH 5.5): 120197; (8)ACD/KOC (pH 7.4): 1893; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.37 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 132.178 cm³; (15)Molar Volume: 413.837 cm³; (16)Polarizability: 52.399×10^-24cm³; (17)Surface Tension: 44.236 dyne/cm; (18)Density: 1.099 g/cm³; (19)Flash Point: 301.52 °C; (20)Enthalpy of Vaporization: 90.979 kJ/mol; (21)Boiling Point: 551.704 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)[C@]45CC[C@]2(C)/C(=C\C[C@@H]1[C@@]3(C)CCC(=O)[C@@](C)(C)[C@@H]3CC[C@]12C)[C@@H]5C[C@@](C)(C)CC4
(2)InChI: InChI=1/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
(3)InChIKey: FMIMFCRXYXVFTA-FUAOEXFOBZ