13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C20H24O2S — CID 87074422

IUPAC13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#CS
InChIInChI=1S/C20H24O2S/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19,22)10-11-23/h3,5,12,16-18,21-23H,2,4,6-9H2,1H3
InChIKeyDHOWUDRPKPGXJP-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.87
Rot. Bonds

About 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87074422) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID87074422
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#CS
InChIInChI=1S/C20H24O2S/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19,22)10-11-23/h3,5,12,16-18,21-23H,2,4,6-9H2,1H3
InChIKeyDHOWUDRPKPGXJP-UHFFFAOYSA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;methylsulfinylmethane
CID 139146430
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53321207
(8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53319811
(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11003954
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);nitromethane
CID 139145145

Frequently Asked Questions

What is the IUPAC name of 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 87074422) is 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#CS.
What is the InChIKey of 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is DHOWUDRPKPGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19,22)10-11-23/h3,5,12,16-18,21-23H,2,4,6-9H2,1H3.
What are the key properties of 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 328.48 g/mol, XLogP of 3.87, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87074422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).