Estran-17-one,3-hydroxy-, (3a,5a)- supplier

Name
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
EINECS
CAS No. 1225-01-0
Article Data34
CAS DataBase
Density 1.093 g/cm³
Solubility
Melting Point
Formula C₁₈H₂₈O₂
Boiling Point 412.9 °C at 760 mmHg
Molecular Weight 276.419
Flash Point 176.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5a-Estran-17-one,3a-hydroxy- (6CI,7CI,8CI);19-Norandrosterone;3a-Hydroxy-5a-estran-17-one;5a-Estran-3a-ol-17-one;
PSA 37.30000
LogP 3.56900

Estran-17-one,3-hydroxy-, (3a,5a)- Specification

The CAS registry number of Estran-17-one,3-hydroxy-, (3a,5a)- is 1225-01-0. This chemical is also named as (8R,9R,10S,13S,14S)-3-Hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one. In addition, its molecular formula is C₁₈H₂₈O₂ and molecular weight is 276.4137. Its systematic name is called 3-hydroxyestran-17-one.

Physical properties about Estran-17-one,3-hydroxy-, (3a,5a)- are: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 180.64; (6)ACD/BCF (pH 7.4): 180.64; (7)ACD/KOC (pH 5.5): 1435.59; (8)ACD/KOC (pH 7.4): 1435.59; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 78.88 cm³; (14)Molar Volume: 252.8 cm³; (15)Surface Tension: 40.8 dyne/cm; (16)Density: 1.093 g/cm³; (17)Flash Point: 176.3 °C; (18)Enthalpy of Vaporization: 76.9 kJ/mol; (19)Boiling Point: 412.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3CC[C@H]4[C@H]2[C@@H]([C@H]1CCC(O)CC1CC2)CC[C@]34C
(2)InChI: InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12?,13-,14+,15+,16-,18-/m0/s1
(3)InChIKey: UOUIARGWRPHDBX-AWLYHSJUBO

Product Name

(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one

Estran-17-one,3-hydroxy-, (3a,5a)- Specification

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