1093-99-8

Basic information

• Product Name: 17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydro cyclopenta[a]phenanthren-3-one
• Synonyms: 17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydro cyclopenta[a]phenanthren-3-one;17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one
• CAS NO: 1093-99-8
• Molecular Formula: C20H30O2
• Molecular Weight: 302.451
• Mol File: 1093-99-8.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 440.5°C at 760 mmHg
• Flash Point: 187.8°C
• Appearance: /
• Density: 1.1g/cm³
• Vapor Pressure: 1.31E-09mmHg at 25°C
• Refractive Index: 1.553
• CAS DataBase Reference: 17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydro cyclopenta[a]phenanthren-3-one(CAS DataBase Reference)
• NIST Chemistry Reference: 17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydro cyclopenta[a]phenanthren-3-one(1093-99-8)
• EPA Substance Registry System: 17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydro cyclopenta[a]phenanthren-3-one(1093-99-8)

Safety Data

• Hazardous Substances Data: 1093-99-8(Hazardous Substances Data)

Usage

Definition

ChEBI: A 3-oxo Delta4-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17.

InChI:InChI=1/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1

Upstream product

• 111443-37-9 2-Hydroxymethyl-oestron 
• 4787-49-9 2-Methoxymethyl-oestron-methylether-⁽³⁾ 
• 1162-99-8 2,17α-Dimethyl-oestradiol-3-methylether 
• 1242-61-1 2-Methoxymethyl-17α-methyl-oestradiol-3-methylaether 
• 3332-97-6 17β-hydroxy-2β,17α-dimethyloestr-4-en-3-one 

Relevant articles and documents

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The preparation of 2α- and 2β-isomers of the 2,17-dimethyl-17β-hydroxy estra-4,9 diene-3-ones, 4 and the 2,17-dimethyl-17β-hydroxy estra-4,9,11 triene-3-ones, 21, is described and the configuration at C2 established by chemical means. CD spectra show that these compounds exist in solution as an equilibrium mixture of two conformers, the proportion depending on the configuration of the methyl group on carbon 2. It appears that ring A of the 2β isomers is in a preferred inverted half-chair conformation while the normal half-chair conformation is favoured with the methyl group in the 2α-configuration. In alkaline medium the methyl group at C2 of the dienones 4 and the trienones 21 is partially isomerised and at equilibrium the resulting CD spectra are identical to those of the unsubstituted dienone 1 and trienone 15. An explanation of this phenomenon is given.