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53584-60-4

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Basic Information
CAS No.: 53584-60-4
Name: 17ALPHA(H),21BETA(H)-30-NORHOPANE
Molecular Structure:
Molecular Structure of 53584-60-4 (17ALPHA(H),21BETA(H)-30-NORHOPANE)
Formula: C29H50
Molecular Weight: 398.716
Synonyms: (17-α)-A'-Neo-30- norgammacerane;28-Nor-17α(H)-hopane;
Density: 0.923 g/cm3
Boiling Point: 447.6 °C at 760 mmHg
Flash Point: 215.7 °C
PSA: 0.00000
LogP: 8.88790
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    The A'-Neo-30-norgammacerane,(17a)-, with the CAS registry number 53584-60-4, is also known as (17-α)-A'-Neo-30- norgammacerane and 28-Nor-17α(H)-hopane. This chemical's molecular formula is C29H50 and molecular weight is 39

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Specification

The A'-Neo-30-norgammacerane,(17a)-, with the CAS registry number 53584-60-4, is also known as (17-α)-A'-Neo-30- norgammacerane and 28-Nor-17α(H)-hopane. This chemical's molecular formula is C29H50 and molecular weight is 398.7073. What's more, both its IUPAC name and systematic name are the same which is called 3-Ethyl-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysene.

Physical properties about A'-Neo-30-norgammacerane,(17a)- are: (1)ACD/LogP: 12.98; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12.98; (4)ACD/LogD (pH 7.4): 12.98; (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)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 126.13 cm3; (15)Molar Volume: 431.5 cm3; (16)Surface Tension: 35.3 dyne/cm; (17)Density: 0.923 g/cm3; (18)Flash Point: 215.7 °C; (19)Enthalpy of Vaporization: 67.89 kJ/mol; (20)Boiling Point: 447.6 °C at 760 mmHg; (21)Vapour Pressure: 8.74E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C43CCC2C1(CCC(C1CCC2(C)C3(C)CCC5C(C)(C)CCCC45C)CC)C
(2) InChI: InChI=1/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3
(3) InChIKey: XKJROQIFLGXWEY-UHFFFAOYAT