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

C31H46N2O2 — CID 56675361

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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(Cc4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H46N2O2/c1-29-14-15-31(35,22-33-18-16-32(17-19-33)21-23-6-4-3-5-7-23)20-24(29)8-9-25-26-10-11-28(34)30(26,2)13-12-27(25)29/h3-7,24-27,35H,8-22H2,1-2H3/t24-,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyXJFOBTYJDVMXCY-CSORWWAUSA-N
MW478.72 g/mol
LogP5.15
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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-benzylpiperazin-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 56675361) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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-benzylpiperazin-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 CID56675361
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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(Cc4ccccc4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H46N2O2/c1-29-14-15-31(35,22-33-18-16-32(17-19-33)21-23-6-4-3-5-7-23)20-24(29)8-9-25-26-10-11-28(34)30(26,2)13-12-27(25)29/h3-7,24-27,35H,8-22H2,1-2H3/t24-,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyXJFOBTYJDVMXCY-CSORWWAUSA-N
XLogP5.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-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 56675361) is (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-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(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-benzylpiperazin-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 XJFOBTYJDVMXCY-CSORWWAUSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-29-14-15-31(35,22-33-18-16-32(17-19-33)21-23-6-4-3-5-7-23)20-24(29)8-9-25-26-10-11-28(34)30(26,2)13-12-27(25)29/h3-7,24-27,35H,8-22H2,1-2H3/t24-,25-,26-,27-,29-,30-,31+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-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-benzylpiperazin-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 478.72 g/mol, XLogP of 5.15, 4 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-benzylpiperazin-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 56675361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).