(8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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

C31H45ClN2O2 — CID 90073526

IUPAC(8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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@]12CCC(O)(CN3CCN(Cc4cccc(Cl)c4)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H45ClN2O2/c1-29-12-13-31(36,21-34-16-14-33(15-17-34)20-22-4-3-5-24(32)18-22)19-23(29)6-7-25-26-8-9-28(35)30(26,2)11-10-27(25)29/h3-5,18,23,25-27,36H,6-17,19-21H2,1-2H3/t23?,25-,26-,27+,29-,30-,31?/m0/s1
InChIKeyBCEAWUNNSAUBOB-XULXZWSDSA-N
MW513.17 g/mol
LogP5.80
Rot. Bonds4

About (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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

(8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 90073526) has the molecular formula C31H45ClN2O2 and a molecular weight of 513.17 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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(8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 CID90073526
Molecular FormulaC31H45ClN2O2
Molecular Weight513.17 g/mol
Exact Mass512.32
IUPAC Name(8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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@]12CCC(O)(CN3CCN(Cc4cccc(Cl)c4)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H45ClN2O2/c1-29-12-13-31(36,21-34-16-14-33(15-17-34)20-22-4-3-5-24(32)18-22)19-23(29)6-7-25-26-8-9-28(35)30(26,2)11-10-27(25)29/h3-5,18,23,25-27,36H,6-17,19-21H2,1-2H3/t23?,25-,26-,27+,29-,30-,31?/m0/s1
InChIKeyBCEAWUNNSAUBOB-XULXZWSDSA-N
XLogP5.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.17
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 90073526) is (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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@]12CCC(O)(CN3CCN(Cc4cccc(Cl)c4)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 BCEAWUNNSAUBOB-XULXZWSDSA-N. The full InChI is InChI=1S/C31H45ClN2O2/c1-29-12-13-31(36,21-34-16-14-33(15-17-34)20-22-4-3-5-24(32)18-22)19-23(29)6-7-25-26-8-9-28(35)30(26,2)11-10-27(25)29/h3-5,18,23,25-27,36H,6-17,19-21H2,1-2H3/t23?,25-,26-,27+,29-,30-,31?/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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?
(8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 513.17 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-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 90073526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).