Gestodene

C₂₁H₂₆O₂CAS 60282-87-3310.44 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyne Ketone

Properties

Molecular formula: C₂₁H₂₆O₂
Molar mass: 310.44 g/mol
Exact mass: 310.1933 Da
Melting point: 197.9 °C
logP: 3.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1
Stereocentres: R, S, R, R, S, Sin SMILES atom order

Hazards

Danger

H351 Suspected of causing cancer28.4% of notifiers
H360 May damage fertility or the unborn child51.1% of notifiers
H361 Suspected of damaging fertility or the unborn child46.6% of notifiers
H362 May cause harm to breast-fed children29.5% of notifiers
H400 Very toxic to aquatic life28.4% of notifiers
H410 Very toxic to aquatic life with long lasting effects28.4% of notifiers

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P273, P280, P318, P391, P405, P501

Identifiers

CAS number

60282-87-3

SMILES

C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC

InChIKey

SIGSPDASOTUPFS-XUDSTZEESA-N

InChI

InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

Weigh it out

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

Names and synonyms

5 names

18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one
WL 70
SHB 331
Gestinol

Work with Gestodene

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

Norgestrel6533-00-265 % similar Levonorgestrel797-63-765 % similar Norethindrone68-22-452 % similar Etonogestrel54048-10-150 % similar Norethandrolone52-78-849 % similar 13-Ethylgon-4-ene-3,17-dione21800-83-947 % similar (±)-13β-Ethylgon-4-ene-3,17-dione23477-67-047 % similar Methylnortestosterone514-61-445 % similar

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

Same formula

p-Pentylphenyl p-propylbenzoate50649-60-0 Mestranol72-33-3 Altrenogest850-52-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook