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Basic Information
CAS No.: 55199-72-9
Name: 18ALPHA(H)-22,29,30-TRISNORNEOHOPANE
Molecular Structure:
Molecular Structure of 55199-72-9 (18ALPHA(H)-22,29,30-TRISNORNEOHOPANE)
Formula: C27H46
Molecular Weight: 370.662
Synonyms: 18a(H)-22,29,30-Trisnorneohopane;18aH-22,29,30-Trisnorneohopane;22,29,30-Trisnorneohopane;
Density: 0.94 g/cm3
Boiling Point: 424.4 °C at 760 mmHg
Flash Point: 201.7 °C
PSA: 0.00000
LogP: 8.25180
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Specification

The 20,29,30-Trinorlupane,(17alpha)- is an organic compound with the formula C27H46. The systematic name of this chemical is 3α,5α,5β,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysene. With the CAS registry number 55199-72-9, it is also named as (17-α)-20,29,30-Trinorlupane.

Physical properties about 20,29,30-Trinorlupane,(17alpha)- are: (1)ACD/LogP: 11.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.96; (4)ACD/LogD (pH 7.4): 11.96; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)Index of Refraction: 1.504; (10)Molar Refractivity: 116.81 cm3; (11)Molar Volume: 394 cm3; (12)Polarizability: 46.3×10-24cm3; (13)Surface Tension: 36.5 dyne/cm; (14)Density: 0.94 g/cm3; (15)Flash Point: 201.7 °C; (16)Enthalpy of Vaporization: 65.27 kJ/mol; (17)Boiling Point: 424.4 °C at 760 mmHg; (18)Vapour Pressure: 5.11E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C43(C2CCC1C5C(CCC1(C)C2(C)CCC3C(C)(C)CCC4)(C)CCC5)C
(2)InChI: InChI=1/C27H46/c1-23(2)13-8-15-25(4)21(23)12-16-27(6)22(25)11-10-20-19-9-7-14-24(19,3)17-18-26(20,27)5/h19-22H,7-18H2,1-6H3
(3)InChIKey: XBNRGUOCXSKYLM-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C27H46/c1-23(2)13-8-15-25(4)21(23)12-16-27(6)22(25)11-10-20-19-9-7-14-24(19,3)17-18-26(20,27)5/h19-22H,7-18H2,1-6H3
(5)Std. InChIKey: XBNRGUOCXSKYLM-UHFFFAOYSA-N