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

C37H56N2O2 — CID 44563540

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H56N2O2/c1-27(11-16-35(41)39-24-22-38(23-25-39)21-7-10-28-8-5-4-6-9-28)32-14-15-33-31-13-12-29-26-30(40)17-19-36(29,2)34(31)18-20-37(32,33)3/h4-10,27,29-34,40H,11-26H2,1-3H3/b10-7+/t27-,29-,30-,31+,32-,33+,34+,36+,37-/m1/s1
InChIKeyFSMVKSGRPGRAIG-YVUKCEICSA-N
MW560.87 g/mol
LogP7.28
Rot. Bonds7

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

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one (PubChem CID 44563540) has the molecular formula C37H56N2O2 and a molecular weight of 560.87 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
PubChem CID44563540
Molecular FormulaC37H56N2O2
Molecular Weight560.87 g/mol
Exact Mass560.43
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H56N2O2/c1-27(11-16-35(41)39-24-22-38(23-25-39)21-7-10-28-8-5-4-6-9-28)32-14-15-33-31-13-12-29-26-30(40)17-19-36(29,2)34(31)18-20-37(32,33)3/h4-10,27,29-34,40H,11-26H2,1-3H3/b10-7+/t27-,29-,30-,31+,32-,33+,34+,36+,37-/m1/s1
InChIKeyFSMVKSGRPGRAIG-YVUKCEICSA-N
XLogP7.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one (CID 44563540) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
The InChIKey is FSMVKSGRPGRAIG-YVUKCEICSA-N. The full InChI is InChI=1S/C37H56N2O2/c1-27(11-16-35(41)39-24-22-38(23-25-39)21-7-10-28-8-5-4-6-9-28)32-14-15-33-31-13-12-29-26-30(40)17-19-36(29,2)34(31)18-20-37(32,33)3/h4-10,27,29-34,40H,11-26H2,1-3H3/b10-7+/t27-,29-,30-,31+,32-,33+,34+,36+,37-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one has a molecular weight of 560.87 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 44563540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).