Estr-5(10)-ene-3,17-dione

C₁₈H₂₄O₂CAS 3962-66-1272.39 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₂₄O₂
Molar mass: 272.39 g/mol
Exact mass: 272.1776 Da
Melting point: 144–146 °C
logP: 3.84Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0
Stereocentres: S, S, R, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H351 Suspected of causing cancer50% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H362 May cause harm to breast-fed children50% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

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

Precautionary statements

P203, P260, P263, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, P501

Identifiers

CAS number

3962-66-1

SMILES

C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)CC4

InChIKey

RORYLAUXKSWMQL-CBZIJGRNSA-N

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1

Weigh it out

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

Work with Estr-5(10)-ene-3,17-dione

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

Androstanedione846-46-845 % similar Androstenedione63-05-844 % similar Formestane566-48-344 % similar 4-Dehydroepiandrosterone571-44-844 % similar 7Alpha-methyl-3,3-dimethoxy-5(10)-estrene-17-one88247-84-142 % similar 13-Ethyl-3-methoxygona-2,5(10)-dien-17-one2322-77-241 % similar Androsta-1,4-diene-3,17-dione897-06-341 % similar Androst-4-ene-3,6,17-trione2243-06-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Estradiol50-28-2 Alpha-Estradiol57-91-0 9(10)-Dehydronandrolone6218-29-7 (+)-Estr-4-ene-3,17-dione734-32-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook