chempirical

(3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

C21H29IO2CAS 114611-53-9440.37 g/mol

Open in Covalent MOL file
OOI
AlkeneEsterVinyl halide

Properties

Molecular formula
C21H29IO2
Molar mass
440.37 g/mol
Exact mass
440.1212 Da
logP
5.81Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1
Stereocentres
S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
114611-53-9
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4I)C)C
InChIKey
OFYWDQNTPMUZEH-ZKHIMWLXSA-N
InChI
InChI=1S/C21H29IO2/c1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • 17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate

Work with (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

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

16-Dehydropregnenolone acetate979-02-273 % similar 3β-Acetoxyandrost-5-en-17-one853-23-671 % similar Pregnenolone acetate1778-02-564 % similar Abiraterone acetate154229-18-262 % similar (3β,16α)-3-(Acetyloxy)-16,17-epoxypregn-5-en-20-one34209-81-961 % similar (-)-Cholesteryl acetate604-35-359 % similar Methandriol dipropionate3593-85-949 % similar 16-Dehydropregnenolone1162-53-448 % similar

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

Elsewhere

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