(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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

C33H49ClN2O2 — CID 56675364

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C33H49ClN2O2/c1-22-19-36(23(2)18-35(22)20-24-6-5-7-26(34)16-24)21-33(38)15-14-31(3)25(17-33)8-9-27-28-10-11-30(37)32(28,4)13-12-29(27)31/h5-7,16,22-23,25,27-29,38H,8-15,17-21H2,1-4H3/t22-,23+,25-,27-,28-,29-,31-,32-,33+/m0/s1
InChIKeyCVQACAZVGMEGHZ-MBGPZUCASA-N
MW541.22 g/mol
LogP6.58
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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 56675364) has the molecular formula C33H49ClN2O2 and a molecular weight of 541.22 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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 CID56675364
Molecular FormulaC33H49ClN2O2
Molecular Weight541.22 g/mol
Exact Mass540.35
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C33H49ClN2O2/c1-22-19-36(23(2)18-35(22)20-24-6-5-7-26(34)16-24)21-33(38)15-14-31(3)25(17-33)8-9-27-28-10-11-30(37)32(28,4)13-12-29(27)31/h5-7,16,22-23,25,27-29,38H,8-15,17-21H2,1-4H3/t22-,23+,25-,27-,28-,29-,31-,32-,33+/m0/s1
InChIKeyCVQACAZVGMEGHZ-MBGPZUCASA-N
XLogP6.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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 56675364) is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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@@H]1CN(Cc2cccc(Cl)c2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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 CVQACAZVGMEGHZ-MBGPZUCASA-N. The full InChI is InChI=1S/C33H49ClN2O2/c1-22-19-36(23(2)18-35(22)20-24-6-5-7-26(34)16-24)21-33(38)15-14-31(3)25(17-33)8-9-27-28-10-11-30(37)32(28,4)13-12-29(27)31/h5-7,16,22-23,25,27-29,38H,8-15,17-21H2,1-4H3/t22-,23+,25-,27-,28-,29-,31-,32-,33+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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 541.22 g/mol, XLogP of 6.58, 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-[[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-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 56675364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).