chempirical

Abiraterone-D4

C24H27D4NOCAS 2122245-62-7353.54 g/mol

Open in Covalent MOL file
DNDDHOD
AlcoholAlkene

Properties

Molecular formula
C24H27D4NO
Molar mass
353.54 g/mol
Exact mass
353.2657 Da
logP
5.40Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
S, S, S, R, 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
2122245-62-7
SMILES
[2H]C1=C(C(=C(N=C1[2H])[2H])C2=CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)[2H]
InChIKey
GZOSMCIZMLWJML-UQHOXKPTSA-N
InChI
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1/i3D,4D,13D,15D

Weigh it out

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

Work with Abiraterone-D4

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Abiraterone154229-19-3Unlabelled

Similar compounds

17-Iodoandrosta-5,16-dien-3beta-ol32138-69-557 % similar 16-Dehydropregnenolone1162-53-453 % similar Methandriol521-10-852 % similar Dehydroepiandrosterone53-43-052 % similar Androstenediol521-17-551 % similar Galeterone851983-85-249 % similar Androstenone hydrazone63015-10-149 % similar Campesterol474-62-449 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook