chempirical

3-Hydroxy-5,7-pregnadien-20-one

C21H30O2CAS 81968-78-7314.47 g/mol

Open in Covalent MOL file
OHO
AlcoholAlkeneKetone

Properties

Molecular formula
C21H30O2
Molar mass
314.47 g/mol
Exact mass
314.2246 Da
logP
4.44Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
S, R, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81968-78-7
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChIKey
QTVNPWWLYMFLEI-UIALTGQGSA-N
InChI
InChI=1S/C21H30O2/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/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17+,18-,19-,20-,21+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-Hydroxy-5,7-pregnadien-20-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ergosterol57-87-461 % similar 7-Dehydrocholesterol434-16-260 % similar Pregnenolone145-13-158 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-143 % similar Isopregnanolone516-55-243 % similar Pregnenolone acetate1778-02-539 % similar Androstenediol521-17-538 % similar Cholenic acid5255-17-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

16-Dehydropregnenolone1162-53-4 Cannabidiol13956-29-1 (5Alpha)-Androsta-2,16-dien-17-yl acetate50588-42-6 Progesterone57-83-0

Elsewhere

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