chempirical

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

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 17α-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