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

C32H43NO2 — CID 155459658

IUPAC(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)C#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)C)cc3)C[C@@]21C
InChIInChI=1S/C32H43NO2/c1-21(2)13-17-32(35)18-15-28-26-12-9-23-19-25(34)14-16-30(23,3)29(26)27(20-31(28,32)4)22-7-10-24(11-8-22)33(5)6/h7-8,10-11,19,21,26-29,35H,9,12,14-16,18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1
InChIKeyJYIZKFANKNAGAJ-XVFXGUTESA-N
MW473.70 g/mol
LogP6.37
Rot. Bonds2

About (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 155459658) has the molecular formula C32H43NO2 and a molecular weight of 473.70 g/mol. Its IUPAC name is (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID155459658
Molecular FormulaC32H43NO2
Molecular Weight473.70 g/mol
Exact Mass473.33
IUPAC Name(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)C#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)C)cc3)C[C@@]21C
InChIInChI=1S/C32H43NO2/c1-21(2)13-17-32(35)18-15-28-26-12-9-23-19-25(34)14-16-30(23,3)29(26)27(20-31(28,32)4)22-7-10-24(11-8-22)33(5)6/h7-8,10-11,19,21,26-29,35H,9,12,14-16,18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1
InChIKeyJYIZKFANKNAGAJ-XVFXGUTESA-N
XLogP6.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 155459658) is (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)C#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)C)cc3)C[C@@]21C.
What is the InChIKey of (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JYIZKFANKNAGAJ-XVFXGUTESA-N. The full InChI is InChI=1S/C32H43NO2/c1-21(2)13-17-32(35)18-15-28-26-12-9-23-19-25(34)14-16-30(23,3)29(26)27(20-31(28,32)4)22-7-10-24(11-8-22)33(5)6/h7-8,10-11,19,21,26-29,35H,9,12,14-16,18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32-/m0/s1.
What are the key properties of (8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 473.70 g/mol, XLogP of 6.37, 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)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-17-(3-methylbut-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155459658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).