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

C35H52N2O3 — CID 169312556

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C35H52N2O3/c1-24(9-14-33(39)37-21-19-36(20-22-37)31-7-5-6-8-32(31)40-4)28-12-13-29-27-11-10-25-23-26(38)15-17-34(25,2)30(27)16-18-35(28,29)3/h5-8,10,24,26-30,38H,9,11-23H2,1-4H3/t24-,26+,27+,28-,29+,30+,34+,35-/m1/s1
InChIKeyOQDJICMYTMXWAW-DSCPWQDPSA-N
MW548.81 g/mol
LogP6.70
Rot. Bonds6

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

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one (PubChem CID 169312556) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
PubChem CID169312556
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C35H52N2O3/c1-24(9-14-33(39)37-21-19-36(20-22-37)31-7-5-6-8-32(31)40-4)28-12-13-29-27-11-10-25-23-26(38)15-17-34(25,2)30(27)16-18-35(28,29)3/h5-8,10,24,26-30,38H,9,11-23H2,1-4H3/t24-,26+,27+,28-,29+,30+,34+,35-/m1/s1
InChIKeyOQDJICMYTMXWAW-DSCPWQDPSA-N
XLogP6.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one (CID 169312556) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one is COc1ccccc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is OQDJICMYTMXWAW-DSCPWQDPSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-24(9-14-33(39)37-21-19-36(20-22-37)31-7-5-6-8-32(31)40-4)28-12-13-29-27-11-10-25-23-26(38)15-17-34(25,2)30(27)16-18-35(28,29)3/h5-8,10,24,26-30,38H,9,11-23H2,1-4H3/t24-,26+,27+,28-,29+,30+,34+,35-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 548.81 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).