(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C32H47NO2 — CID 56665026

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(CN3CCC(Cc4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H47NO2/c1-30-16-17-32(35,22-33-18-13-24(14-19-33)20-23-6-4-3-5-7-23)21-25(30)8-9-26-27-10-11-29(34)31(27,2)15-12-28(26)30/h3-7,24-28,35H,8-22H2,1-2H3/t25-,26-,27-,28-,30-,31-,32+/m0/s1
InChIKeyGQCDXISSIIOYGV-WPGRGXFBSA-N
MW477.73 g/mol
LogP6.28
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 56665026) has the molecular formula C32H47NO2 and a molecular weight of 477.73 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID56665026
Molecular FormulaC32H47NO2
Molecular Weight477.73 g/mol
Exact Mass477.36
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(CN3CCC(Cc4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H47NO2/c1-30-16-17-32(35,22-33-18-13-24(14-19-33)20-23-6-4-3-5-7-23)21-25(30)8-9-26-27-10-11-29(34)31(27,2)15-12-28(26)30/h3-7,24-28,35H,8-22H2,1-2H3/t25-,26-,27-,28-,30-,31-,32+/m0/s1
InChIKeyGQCDXISSIIOYGV-WPGRGXFBSA-N
XLogP6.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 56665026) is (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@](O)(CN3CCC(Cc4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GQCDXISSIIOYGV-WPGRGXFBSA-N. The full InChI is InChI=1S/C32H47NO2/c1-30-16-17-32(35,22-33-18-13-24(14-19-33)20-23-6-4-3-5-7-23)21-25(30)8-9-26-27-10-11-29(34)31(27,2)15-12-28(26)30/h3-7,24-28,35H,8-22H2,1-2H3/t25-,26-,27-,28-,30-,31-,32+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 477.73 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56665026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).