chempirical

Algestone

C21H30O4CAS 595-77-7346.47 g/mol

Open in Covalent MOL file
OHOOHO
AlcoholAlkeneKetone

Properties

Molecular formula
C21H30O4
Molar mass
346.47 g/mol
Exact mass
346.2144 Da
Melting point
225 °C
logP
2.81Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
S, R, S, R, R, S, Sin SMILES atom order

Hazards

Environmental Hazard (GHS09)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
595-77-7
SMILES
CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey
CXDWHYOBSJTRJU-SRWWVFQWSA-N
InChI
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16α)-
  • Pregn-4-ene-3,20-dione, 16α,17-dihydroxy-
  • (16α)-16,17-Dihydroxypregn-4-ene-3,20-dione
  • Alfasone
  • 16α,17α-Dihydroxyprogesterone
  • Alphasone
  • 4-Pregnen-16α,17α-diol-3,20-dione
  • 16α,17-Dihydroxyprogesterone
  • 16α,17α-Dihydroxypregn-4-ene-3,20-dione

Work with Algestone

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

17β-Hydroxyprogesterone604-09-168 % similar 17α-Hydroxyprogesterone68-96-268 % similar 16Alpha,17alpha-Epoxyprogesterone1097-51-466 % similar Methyltestosterone58-18-461 % similar 17-Acetoxyisopregn-4-ene-3,20-dione17308-02-058 % similar Progesterone acetate302-23-858 % similar Epitestosterone481-30-158 % similar Testosterone58-22-058 % similar

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

Same formula

11-Deoxycortisol152-58-9 Corticosterone50-22-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook