16-Dehydroprogesterone

CAS

1096-38-4

Catalog Number

ACM1096384

Category

Steroidal Compounds

Molecular Weight

312.45

Molecular Formula

C₂₁H₂₈O₂

MSDS COA Spec Sheet

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Specification

Synonyms

4,16-pregnadiene-3,20-dione; 3,20-Dioxopregna-4,16-diene; Pregnadien-(4.16)-dion-(3.20); 16,17-Didehydroprogesterone; (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one; pregna-4,16-dien-3,20-dione; 16-Dehydroprogesterone; delta4,16-Pregnadiene-3,20-dione; Pregna-4,16-diene-3,20-dione; Pregna-4,16-dien-3,20-dion; Pregna-4,20-dione;

IUPAC Name

(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

Canonical SMILES

CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

InChI Key

VRRHHTISESGZFN-RKFFNLMFSA-N

Boiling Point

461ºC at 760mmHg

Melting Point

157-161ºC

Flash Point

171.5ºC

Density

1.1g/cm³

EC Number

214-142-8

Exact Mass

312.20900

Hazard Statements

Xn: Harmful;

Safety Description

S22-S36

WGK Germany

What is the PubChem CID of 16-Dehydroprogesterone?

PubChem CID of 16-Dehydroprogesterone is 101964.

What is the molecular formula of 16-Dehydroprogesterone?

The molecular formula of 16-Dehydroprogesterone is C21H28O2.

What is the molecular weight of 16-Dehydroprogesterone?

The molecular weight of 16-Dehydroprogesterone is 312.4 g/mol.

What is the IUPAC Name of 16-Dehydroprogesterone?

The IUPAC Name of 16-Dehydroprogesterone is (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

What is the InChI of 16-Dehydroprogesterone?

The InChI of 16-Dehydroprogesterone is InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1.

What is the InChIKey of 16-Dehydroprogesterone?

The InChIKey of 16-Dehydroprogesterone is VRRHHTISESGZFN-RKFFNLMFSA-N.

What is the Canonical SMILES of 16-Dehydroprogesterone?

The Canonical SMILES of 16-Dehydroprogesterone is CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C).

What is the CAS number of 16-Dehydroprogesterone?

The CAS number of 16-Dehydroprogesterone is 1096-38-4.

What is the XLogP3-AA value of 16-Dehydroprogesterone?

The XLogP3-AA value of 16-Dehydroprogesterone is 3.9.

What is the Topological Polar Surface Area (TPSA) of 16-Dehydroprogesterone?

The Topological Polar Surface Area (TPSA) of 16-Dehydroprogesterone is 34.1Å².