Nilestriol

C25H32O3CAS 39791-20-3380.53 g/mol

Open in Covalent MOL file
HOHOO
AlcoholAlkyneEther

Properties

Molecular formula
C25H32O3
Molar mass
380.53 g/mol
Exact mass
380.2351 Da
Melting point
162–165 °C
logP
4.20Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2
Stereocentres
R, R, S, R, S, 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
39791-20-3
SMILES
C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
InChIKey
CHZJRGNDJLJLAW-RIQJQHKOSA-N
InChI
InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 19-Norpregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16α,17α)-
  • (16α,17α)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yne-16,17-diol
  • 17α-Ethynylestriol 3-cyclopentyl ether
  • 3-Cyclopentyloxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-16α,17β-diol
  • Nylestriol
  • EE3CPE
  • WeiNiAn

Work with Nilestriol

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

Quinestrol152-43-270 % similar Mestranol72-33-354 % similar Ethinylestradiol57-63-648 % similar Estradiol benzoate50-50-042 % similar Estradiol50-28-242 % similar Alpha-Estradiol57-91-042 % similar Estramustine2998-57-440 % similar Estradiol hemihydrate35380-71-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook