(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C41H57ClN2O3 — CID 118712843

IUPAC(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H57ClN2O3/c1-27(33-14-15-34-38-35(18-20-41(33,34)3)40(2)19-17-32(45)25-30(40)26-36(38)46)9-16-37(47)43-21-23-44(24-22-43)39(28-7-5-4-6-8-28)29-10-12-31(42)13-11-29/h4-8,10-13,27,30,32-36,38-39,45-46H,9,14-26H2,1-3H3/t27-,30+,32-,33-,34+,35+,36+,38+,39?,40+,41-/m1/s1
InChIKeyJPUOPFUJFBNFEC-UUVFEUIKSA-N
MW661.37 g/mol
LogP7.98
Rot. Bonds7

About (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 118712843) has the molecular formula C41H57ClN2O3 and a molecular weight of 661.37 g/mol. Its IUPAC name is (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID118712843
Molecular FormulaC41H57ClN2O3
Molecular Weight661.37 g/mol
Exact Mass660.41
IUPAC Name(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H57ClN2O3/c1-27(33-14-15-34-38-35(18-20-41(33,34)3)40(2)19-17-32(45)25-30(40)26-36(38)46)9-16-37(47)43-21-23-44(24-22-43)39(28-7-5-4-6-8-28)29-10-12-31(42)13-11-29/h4-8,10-13,27,30,32-36,38-39,45-46H,9,14-26H2,1-3H3/t27-,30+,32-,33-,34+,35+,36+,38+,39?,40+,41-/m1/s1
InChIKeyJPUOPFUJFBNFEC-UUVFEUIKSA-N
XLogP7.98
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.37
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 118712843) is (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is JPUOPFUJFBNFEC-UUVFEUIKSA-N. The full InChI is InChI=1S/C41H57ClN2O3/c1-27(33-14-15-34-38-35(18-20-41(33,34)3)40(2)19-17-32(45)25-30(40)26-36(38)46)9-16-37(47)43-21-23-44(24-22-43)39(28-7-5-4-6-8-28)29-10-12-31(42)13-11-29/h4-8,10-13,27,30,32-36,38-39,45-46H,9,14-26H2,1-3H3/t27-,30+,32-,33-,34+,35+,36+,38+,39?,40+,41-/m1/s1.
What are the key properties of (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
(4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 661.37 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 118712843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).