(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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one

C32H50N4O2 — CID 169312793

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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(c2cncn2C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50N4O2/c1-22(5-10-30(38)36-17-15-35(16-18-36)29-20-33-21-34(29)4)26-8-9-27-25-7-6-23-19-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h6,20-22,24-28,37H,5,7-19H2,1-4H3/t22-,24+,25+,26-,27+,28+,31+,32-/m1/s1
InChIKeySPEDKLXJXIBESP-XJGPRUKRSA-N
MW522.78 g/mol
LogP5.42
Rot. Bonds5

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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one (PubChem CID 169312793) has the molecular formula C32H50N4O2 and a molecular weight of 522.78 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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one
PubChem CID169312793
Molecular FormulaC32H50N4O2
Molecular Weight522.78 g/mol
Exact Mass522.39
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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(c2cncn2C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50N4O2/c1-22(5-10-30(38)36-17-15-35(16-18-36)29-20-33-21-34(29)4)26-8-9-27-25-7-6-23-19-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h6,20-22,24-28,37H,5,7-19H2,1-4H3/t22-,24+,25+,26-,27+,28+,31+,32-/m1/s1
InChIKeySPEDKLXJXIBESP-XJGPRUKRSA-N
XLogP5.42
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one (CID 169312793) 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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(c2cncn2C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is SPEDKLXJXIBESP-XJGPRUKRSA-N. The full InChI is InChI=1S/C32H50N4O2/c1-22(5-10-30(38)36-17-15-35(16-18-36)29-20-33-21-34(29)4)26-8-9-27-25-7-6-23-19-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h6,20-22,24-28,37H,5,7-19H2,1-4H3/t22-,24+,25+,26-,27+,28+,31+,32-/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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 522.78 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylimidazol-4-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).