chempirical

Guggulsterone

C21H28O2CAS 39025-23-5312.45 g/mol

Open in Covalent MOL file
OO
AlkeneKetone

Properties

Molecular formula
C21H28O2
Molar mass
312.45 g/mol
Exact mass
312.2089 Da
Melting point
174–178 °C
logP
4.64Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0
Stereocentres
S, R, R, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P280, P302+P352, P321, P332+P317, P362+P364

Identifiers

CAS number
39025-23-5
SMILES
C/C=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
WDXRGPWQVHZTQJ-OSJVMJFVSA-N
InChI
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Z-Guggulsterone
  • Pregna-4,17(20)-diene-3,16-dione, (17Z)-
  • (17Z)-Pregna-4,17(20)-diene-3,16-dione
  • (17Z)-Guggulsterone
  • 4,17(20)-cis-Pregnadiene-3,6-dione
  • cis-Guggulsterone

Work with Guggulsterone

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.

Guggulsterone95975-55-6

Similar compounds

Androstenedione63-05-863 % similar Androst-4-ene-3,6,17-trione2243-06-356 % similar Epitestosterone481-30-154 % similar Methyltestosterone58-18-454 % similar Testosterone58-22-054 % similar Progesterone57-83-053 % similar 3-Oxopregn-4-ene-20-carboxaldehyde24254-01-152 % similar (17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-652 % similar

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

Same formula

Pregna-4,16-diene-3,20-dione1096-38-4 Pregna-4,6-diene-3,20-dione1162-56-7 Dydrogesterone152-62-5 Ethisterone434-03-7 Tibolone5630-53-5 Norgestrel6533-00-2 Levonorgestrel797-63-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook