(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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one

C32H52N2O3 — CID 169312712

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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one
SMILESCCC(=O)N1CCN(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)[C@@H](C)C1
InChIInChI=1S/C32H52N2O3/c1-6-29(36)33-17-18-34(22(3)20-33)30(37)12-7-21(2)26-10-11-27-25-9-8-23-19-24(35)13-15-31(23,4)28(25)14-16-32(26,27)5/h8,21-22,24-28,35H,6-7,9-20H2,1-5H3/t21-,22+,24+,25+,26-,27+,28+,31+,32-/m1/s1
InChIKeyWKWFPIDXESGDHV-WZFWJUJTSA-N
MW512.78 g/mol
LogP5.81
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-[(2S)-2-methyl-4-propanoylpiperazin-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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one (PubChem CID 169312712) has the molecular formula C32H52N2O3 and a molecular weight of 512.78 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-[(2S)-2-methyl-4-propanoylpiperazin-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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one
PubChem CID169312712
Molecular FormulaC32H52N2O3
Molecular Weight512.78 g/mol
Exact Mass512.40
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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one
SMILESCCC(=O)N1CCN(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)[C@@H](C)C1
InChIInChI=1S/C32H52N2O3/c1-6-29(36)33-17-18-34(22(3)20-33)30(37)12-7-21(2)26-10-11-27-25-9-8-23-19-24(35)13-15-31(23,4)28(25)14-16-32(26,27)5/h8,21-22,24-28,35H,6-7,9-20H2,1-5H3/t21-,22+,24+,25+,26-,27+,28+,31+,32-/m1/s1
InChIKeyWKWFPIDXESGDHV-WZFWJUJTSA-N
XLogP5.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

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-[2-methyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 170306583
(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-[(2S)-2-methyl-4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]pentan-1-one
CID 169312717
1-(4-acetylpiperazin-1-yl)-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]pentan-1-one
CID 170306121
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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one
CID 170306429
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-[(3R)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 170306427
4-[(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]pentanoyl]piperazine-1-carboxamide
CID 169311886
(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-[(2S)-2-methylpyrrolidine-1-carbonyl]piperazin-1-yl]pentan-1-one
CID 169312603
N,N-diethyl-4-[(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]pentanoyl]piperazine-1-carboxamide
CID 169312045
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169312771
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-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 170306256
(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-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 169312242
O-methyl 4-[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]pentanoyl]piperazine-1-carbothioate
CID 170306590

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-[(2S)-2-methyl-4-propanoylpiperazin-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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one (CID 169312712) 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-[(2S)-2-methyl-4-propanoylpiperazin-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-[(2S)-2-methyl-4-propanoylpiperazin-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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one is CCC(=O)N1CCN(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)[C@@H](C)C1.
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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one?
The InChIKey is WKWFPIDXESGDHV-WZFWJUJTSA-N. The full InChI is InChI=1S/C32H52N2O3/c1-6-29(36)33-17-18-34(22(3)20-33)30(37)12-7-21(2)26-10-11-27-25-9-8-23-19-24(35)13-15-31(23,4)28(25)14-16-32(26,27)5/h8,21-22,24-28,35H,6-7,9-20H2,1-5H3/t21-,22+,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-[(2S)-2-methyl-4-propanoylpiperazin-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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one has a molecular weight of 512.78 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).