Estra-1,3,5(10)-triene-16,17-diol,3-methoxy-, (16β,17β)- supplier

Name
1,3,5(10)-ESTRATRIEN-3,16-BETA, 17-BETA-TRIOL 3-METHYL ETHER
EINECS
CAS No. 3434-79-5
Article Data8
CAS DataBase
Density 1.185 g/cm³
Solubility
Melting Point
Formula C₁₉H₂₆O₃
Boiling Point 450.8 °C at 760 mmHg
Molecular Weight 302.414
Flash Point 226.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Estra-1,3,5(10)-triene-16β,17β-diol, 3-methoxy- (6CI,7CI,8CI);3-Methoxyestra-1,3,5(10)-triene-16β,17β-diol;Epiestriol methyl ether;NSC 51841;
PSA 49.69000
LogP 2.88300

Estra-1,3,5(10)-triene-16,17-diol,3-methoxy-, (16β,17β)- Specification

The Estra-1, 3, 5(10)-triene-16, 17-diol, 3-methoxy-, (16β,17β)-, with the CAS registry number of 3434-79-5, is also known as 1, 3, 5(10)-Estratrien-3, 16-beta, 17-beta-triol 3-methyl ether. This chemical's molecular formula is C₁₉H₂₆O₃ and molecular weight is 302.41. What's more, its IUPAC name is (8R, 9S, 13S, 14S, 16S, 17R)-3-Methoxy-13-methyl-6, 7, 8, 9, 11, 12, 14, 15, 16, 17-decahydrocyclopenta[a]phenanthrene-16, 17-diol.

Physical properties about Estra-1, 3, 5(10)-triene-16, 17-diol, 3-methoxy-, (16β,17β)- are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.6; (4)ACD/LogD (pH 7.4): 3.6; (5)ACD/BCF (pH 5.5): 318.28; (6)ACD/BCF (pH 7.4): 318.28; (7)ACD/KOC (pH 5.5): 2153.35; (8)ACD/KOC (pH 7.4): 2153.35; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 85.89 cm³; (15)Molar Volume: 255.1 cm³; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.185 g/cm³; (18)Flash Point: 226.4 °C; (19)Enthalpy of Vaporization: 74.79 kJ/mol; (20)Boiling Point: 450.8 °C at 760 mmHg; (21)Vapour Pressure: 6.48E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](O)[C@H](O)C[C@H]4[C@@H]2CC3)C)C
(2) InChI: InChI=1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1
(3) InChIKey: UHQGCIIQUZBJAE-QKDSSNGWBC

Product Name

1,3,5(10)-ESTRATRIEN-3,16-BETA, 17-BETA-TRIOL 3-METHYL ETHER

Estra-1,3,5(10)-triene-16,17-diol,3-methoxy-, (16β,17β)- Specification

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