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

C32H43NO3 — CID 129295372

IUPAC(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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(N(C)CCOC)cc3)C[C@@]21C
InChIInChI=1S/C32H43NO3/c1-6-15-32(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(4)18-19-36-5/h7-8,10-11,20,26-29,35H,9,12-14,16-19,21H2,1-5H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1
InChIKeyJMNCQBRDSLFPEF-XVFXGUTESA-N
MW489.70 g/mol
LogP5.75
Rot. Bonds5

About (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 129295372) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID129295372
Molecular FormulaC32H43NO3
Molecular Weight489.70 g/mol
Exact Mass489.32
IUPAC Name(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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(N(C)CCOC)cc3)C[C@@]21C
InChIInChI=1S/C32H43NO3/c1-6-15-32(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(4)18-19-36-5/h7-8,10-11,20,26-29,35H,9,12-14,16-19,21H2,1-5H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1
InChIKeyJMNCQBRDSLFPEF-XVFXGUTESA-N
XLogP5.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 129295372) is (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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(N(C)CCOC)cc3)C[C@@]21C.
What is the InChIKey of (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JMNCQBRDSLFPEF-XVFXGUTESA-N. The full InChI is InChI=1S/C32H43NO3/c1-6-15-32(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(4)18-19-36-5/h7-8,10-11,20,26-29,35H,9,12-14,16-19,21H2,1-5H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1.
What are the key properties of (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-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-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 489.70 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-10,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129295372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).