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4236-73-1

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Basic Information
CAS No.: 4236-73-1
Name: 16α-Hydroxy-14-methyl-3β-methylamino-4-methylene-9,19-cyclo-5α-pregnan-20-one
Molecular Structure:
Molecular Structure of 4236-73-1 (16α-Hydroxy-14-methyl-3β-methylamino-4-methylene-9,19-cyclo-5α-pregnan-20-one)
Formula: C24H37NO2
Molecular Weight: 371.55608
Synonyms: Buxtamine;Buxtauine M;9,19-Cyclopregnan-20-one,16-hydroxy-14- methyl-3-(methylamino)-4-methylene-,(3a,- 5R,16R)-;Cyclomicrobuxinine;
Density: 1.126 g/cm3
Melting Point: 172-178oC
Boiling Point: 496.917 °C at 760 mmHg
Flash Point: 254.327 °C
PSA: 49.33000
LogP: 4.49420
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Specification

The Buxtamine, with the CAS registry number 4236-73-1, is also known as NSC102243. This chemical's molecular formula is C24H37NO2 and molecular weight is 371.55608. Its systematic name is called (3β,5α,9β,16α)-16-hydroxy-14-methyl-3-(methylamino)-4-methylidene-9,19-cyclopregnan-20-one.

Physical properties of Buxtamine: (1)ACD/LogP: 4.06; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2; (7)ACD/KOC (pH 7.4): 7; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.566; (12)Molar Refractivity: 107.727 cm3; (13)Molar Volume: 330.072 cm3; (14)Surface Tension: 44.987 dyne/cm; (15)Density: 1.126 g/cm3; (16)Flash Point: 254.327 °C; (17)Enthalpy of Vaporization: 88.084 kJ/mol; (18)Boiling Point: 496.917 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O
(2)InChI: InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3
(3)InChIKey: KTASKRCJBXZGMH-UHFFFAOYSA-N