(8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C20H22O3 — CID 124936618

IUPAC(8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@]21C
InChIInChI=1S/C20H22O3/c1-3-20(23)9-8-16-15-6-4-12-10-13(21)5-7-14(12)18(15)17(22)11-19(16,20)2/h1,10,15-16,23H,4-9,11H2,2H3/t15-,16+,19+,20-/m0/s1
InChIKeyWQNPFNJXCLHFCU-FIYPYCPBSA-N
MW310.39 g/mol
LogP2.74
Rot. Bonds

About (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 124936618) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID124936618
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@]21C
InChIInChI=1S/C20H22O3/c1-3-20(23)9-8-16-15-6-4-12-10-13(21)5-7-14(12)18(15)17(22)11-19(16,20)2/h1,10,15-16,23H,4-9,11H2,2H3/t15-,16+,19+,20-/m0/s1
InChIKeyWQNPFNJXCLHFCU-FIYPYCPBSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13313
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
(8R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124514474
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
(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
(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88638521
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 42613217
(8S,11R,13S,14S,17S)-11-[(2E,4Z)-6-cyclopropylhepta-2,4,6-trien-2-yl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 166881940
(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(5-methyl-2-pyridinyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129306999

Frequently Asked Questions

What is the IUPAC name of (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 124936618) is (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@]21C.
What is the InChIKey of (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is WQNPFNJXCLHFCU-FIYPYCPBSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-20(23)9-8-16-15-6-4-12-10-13(21)5-7-14(12)18(15)17(22)11-19(16,20)2/h1,10,15-16,23H,4-9,11H2,2H3/t15-,16+,19+,20-/m0/s1.
What are the key properties of (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 310.39 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 124936618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).