(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C32H37NO2 — CID 134415609

IUPAC(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(-n4cccc4)cc3)C[C@@]21C
InChIInChI=1S/C32H37NO2/c1-4-15-32(35)17-14-28-26-12-9-23-20-25(34)13-16-30(23,2)29(26)27(21-31(28,32)3)22-7-10-24(11-8-22)33-18-5-6-19-33/h5-8,10-11,18-20,26-29,35H,9,12-14,16-17,21H2,1-3H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1
InChIKeyPDQVCFOQIMKRGZ-XVFXGUTESA-N
MW467.65 g/mol
LogP6.46
Rot. Bonds2

About (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 134415609) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID134415609
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Name(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(-n4cccc4)cc3)C[C@@]21C
InChIInChI=1S/C32H37NO2/c1-4-15-32(35)17-14-28-26-12-9-23-20-25(34)13-16-30(23,2)29(26)27(21-31(28,32)3)22-7-10-24(11-8-22)33-18-5-6-19-33/h5-8,10-11,18-20,26-29,35H,9,12-14,16-17,21H2,1-3H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1
InChIKeyPDQVCFOQIMKRGZ-XVFXGUTESA-N
XLogP6.46
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 134415609) is (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(-n4cccc4)cc3)C[C@@]21C.
What is the InChIKey of (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PDQVCFOQIMKRGZ-XVFXGUTESA-N. The full InChI is InChI=1S/C32H37NO2/c1-4-15-32(35)17-14-28-26-12-9-23-20-25(34)13-16-30(23,2)29(26)27(21-31(28,32)3)22-7-10-24(11-8-22)33-18-5-6-19-33/h5-8,10-11,18-20,26-29,35H,9,12-14,16-17,21H2,1-3H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1.
What are the key properties of (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 467.65 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134415609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).