Nilestriol
Basic information
- CAS
39791-20-3- Standard 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- Molecular formula
- C25H32O3
- Average molar mass
- 380.5 g/mol
- Monoisotopic mass
- 380.23514488
Names & identifiers
- Preferred name
- Nilestriol
- IUPAC
- (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
- English name
- Nilestriol
- Molecular formula
- C25H32O3
- Molecular weight
- 380.52
Names & synonyms
NilestriolNYLESTRIOL39791-20-3Nilestriolum7JA3B3IALULY 49825DTXSID60104330819-Norpregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16alpha,17alpha)-EE3CPELY-4982517 alpha-ethinylestriol 3-cyclopentyl ether17 alpha-ethynylestriol 3-cyclopentyl ether
Show more names
LY49825NilestrioLilly 49825Nilestriol TabletsNilestriol USP/EP/BP
RefChem:166995DTXCID901526004Nilestriol [INN]Nylestriol [USAN]Nilestriol (INN)Nylestriol (USAN)(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol(16alpha,17alpha)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yne-16,17-diol
Database identifiers
- CAS
39791-20-3- PubChem CID
- 38346
- DTXSID
DTXSID601043308- ChEMBL
CHEMBL2104468- UNII
- 7JA3B3IALU
- Nikkaji
- J16.450J
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Melting point
- 162 · 162-165 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
- Boiling point
- 521.7 · 521.7±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 12.57 · 12.57±0.60(Predicted)
- form
- Solid
- color
- White to off-white
- 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
- InChIKey
- CHZJRGNDJLJLAW-UHFFFAOYSA-N
- SMILES
- C1=C2C(CCC3C2CCC2(C)C3CC(O)C2(C#C)O)=CC(OC2CCCC2)=C1
- CAS DataBase Reference
- 39791 · 39791-20-3(CAS DataBase Reference)
- FDA UNII
- 7 JA3B3IALU · 7JA3B3IALU
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Compounds that interact with ESTROGEN RECEPTORS in target tissues to bring about the effects similar to those of ESTRADIOL. Estrogens stimulate the female reproductive organs, and the development of secondary female SEX CHARACTERISTICS. Estrogenic chemicals include natural, synthetic, steroidal, or non-steroidal compounds.
Applications
UsesEstrogen.
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Compound notes
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