17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol

C20H22O2 — CID 12960335

IUPAC17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#CC1(O)CCC2C3C=Cc4cc(O)ccc4C3CCC21C
InChIInChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4-7,12,16-18,21-22H,8-11H2,2H3
InChIKeyCLXHHBFTRYNQBO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.69
Rot. Bonds

About 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol

17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 12960335) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID12960335
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#CC1(O)CCC2C3C=Cc4cc(O)ccc4C3CCC21C
InChIInChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4-7,12,16-18,21-22H,8-11H2,2H3
InChIKeyCLXHHBFTRYNQBO-UHFFFAOYSA-N
XLogP3.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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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
(8S,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11890566
(8S,9S,13R,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11861310
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
(13S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 149041891
(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 87308232
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one
CID 57366932
(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
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 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol (CID 12960335) is 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol is C#CC1(O)CCC2C3C=Cc4cc(O)ccc4C3CCC21C.
What is the InChIKey of 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CLXHHBFTRYNQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4-7,12,16-18,21-22H,8-11H2,2H3.
What are the key properties of 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol?
17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 294.39 g/mol, XLogP of 3.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 12960335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).