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

C34H55N3O3 — CID 170306583

IUPAC4-[(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
SMILESCC(CCC(=O)N1CCN(C(=O)N2CCCC2)CC1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H55N3O3/c1-23(7-12-31(39)37-20-19-36(22-24(37)2)32(40)35-17-5-6-18-35)28-10-11-29-27-9-8-25-21-26(38)13-15-33(25,3)30(27)14-16-34(28,29)4/h8,23-24,26-30,38H,5-7,9-22H2,1-4H3/t23?,24?,26-,27-,28+,29-,30-,33-,34+/m0/s1
InChIKeyRUJQPYXLVGKYGY-RQCUVBJLSA-N
MW553.83 g/mol
LogP6.09
Rot. Bonds4

About 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

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 (PubChem CID 170306583) has the molecular formula C34H55N3O3 and a molecular weight of 553.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170306583
Molecular FormulaC34H55N3O3
Molecular Weight553.83 g/mol
Exact Mass553.42
IUPAC Name4-[(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
SMILESCC(CCC(=O)N1CCN(C(=O)N2CCCC2)CC1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H55N3O3/c1-23(7-12-31(39)37-20-19-36(22-24(37)2)32(40)35-17-5-6-18-35)28-10-11-29-27-9-8-25-21-26(38)13-15-33(25,3)30(27)14-16-34(28,29)4/h8,23-24,26-30,38H,5-7,9-22H2,1-4H3/t23?,24?,26-,27-,28+,29-,30-,33-,34+/m0/s1
InChIKeyRUJQPYXLVGKYGY-RQCUVBJLSA-N
XLogP6.09
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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-piperidin-1-ylpentan-1-one
CID 139376738
(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
(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
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
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
(4R)-1-[4-(cyclopentanecarbonyl)piperazin-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 169311863
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
[(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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one
CID 170306429
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
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-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one
CID 170306455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(=O)N1CCN(C(=O)N2CCCC2)CC1C)[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 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?
The InChIKey is RUJQPYXLVGKYGY-RQCUVBJLSA-N. The full InChI is InChI=1S/C34H55N3O3/c1-23(7-12-31(39)37-20-19-36(22-24(37)2)32(40)35-17-5-6-18-35)28-10-11-29-27-9-8-25-21-26(38)13-15-33(25,3)30(27)14-16-34(28,29)4/h8,23-24,26-30,38H,5-7,9-22H2,1-4H3/t23?,24?,26-,27-,28+,29-,30-,33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.83 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).