(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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

C31H44N2O3 — CID 56678696

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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)(CN3CCN(C(=O)c4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H44N2O3/c1-29-14-15-31(36,21-32-16-18-33(19-17-32)28(35)22-6-4-3-5-7-22)20-23(29)8-9-24-25-10-11-27(34)30(25,2)13-12-26(24)29/h3-7,23-26,36H,8-21H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyAEVKQYRYBUUHDU-FGPHBKPNSA-N
MW492.70 g/mol
LogP4.79
Rot. Bonds3

About (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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-benzoylpiperazin-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 56678696) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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-benzoylpiperazin-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 CID56678696
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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)(CN3CCN(C(=O)c4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H44N2O3/c1-29-14-15-31(36,21-32-16-18-33(19-17-32)28(35)22-6-4-3-5-7-22)20-23(29)8-9-24-25-10-11-27(34)30(25,2)13-12-26(24)29/h3-7,23-26,36H,8-21H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyAEVKQYRYBUUHDU-FGPHBKPNSA-N
XLogP4.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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-benzoylpiperazin-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-benzoylpiperazin-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 56678696) is (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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-benzoylpiperazin-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-benzoylpiperazin-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)(CN3CCN(C(=O)c4ccccc4)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-benzoylpiperazin-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 AEVKQYRYBUUHDU-FGPHBKPNSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-29-14-15-31(36,21-32-16-18-33(19-17-32)28(35)22-6-4-3-5-7-22)20-23(29)8-9-24-25-10-11-27(34)30(25,2)13-12-26(24)29/h3-7,23-26,36H,8-21H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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-benzoylpiperazin-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 492.70 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzoylpiperazin-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 56678696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).