(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one

C21H24O2 — CID 143236807

IUPAC(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3=CC[C@@]21C
InChIInChI=1S/C21H24O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5-6,8,13,16,18,23H,7,9-12H2,2-3H3/t16?,18?,19?,20-,21-/m0/s1
InChIKeyQCNAHSOEKKNVTO-WHOXCNIKSA-N
MW308.42 g/mol
LogP3.58
Rot. Bonds

About (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one

(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 143236807) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID143236807
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3=CC[C@@]21C
InChIInChI=1S/C21H24O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5-6,8,13,16,18,23H,7,9-12H2,2-3H3/t16?,18?,19?,20-,21-/m0/s1
InChIKeyQCNAHSOEKKNVTO-WHOXCNIKSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
2-[[(8S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]propanedioic acid
CID 141078425
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
[(10R,13S)-10,13-dimethyl-3-oxo-1,2,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] N,N-dimethylcarbamate;ethane
CID 143419655
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-10-prop-2-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15594435
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol
CID 142945945
15-hydroxy-2,16-dimethyltetracyclo[8.8.1.02,7.011,16]nonadeca-1(18),6,8-trien-5-one
CID 143236815
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one (CID 143236807) is (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one is C#C[C@]1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3=CC[C@@]21C.
What is the InChIKey of (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QCNAHSOEKKNVTO-WHOXCNIKSA-N. The full InChI is InChI=1S/C21H24O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5-6,8,13,16,18,23H,7,9-12H2,2-3H3/t16?,18?,19?,20-,21-/m0/s1.
What are the key properties of (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one?
(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 308.42 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143236807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).