(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-pyridin-4-ylpiperazin-1-yl]pentan-1-one

C34H51N3O2 — CID 169311895

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-pyridin-4-ylpiperazin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(c2ccncc2)C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H51N3O2/c1-23(5-10-32(39)37-20-19-36(22-24(37)2)26-13-17-35-18-14-26)29-8-9-30-28-7-6-25-21-27(38)11-15-33(25,3)31(28)12-16-34(29,30)4/h6,13-14,17-18,23-24,27-31,38H,5,7-12,15-16,19-22H2,1-4H3/t23-,24+,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyYGGJBKMMFMLTKI-QIWKHXGQSA-N
MW533.80 g/mol
LogP6.47
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-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl]pentan-1-one (PubChem CID 169311895) has the molecular formula C34H51N3O2 and a molecular weight of 533.80 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-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl]pentan-1-one
PubChem CID169311895
Molecular FormulaC34H51N3O2
Molecular Weight533.80 g/mol
Exact Mass533.40
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-pyridin-4-ylpiperazin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(c2ccncc2)C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H51N3O2/c1-23(5-10-32(39)37-20-19-36(22-24(37)2)26-13-17-35-18-14-26)29-8-9-30-28-7-6-25-21-27(38)11-15-33(25,3)31(28)12-16-34(29,30)4/h6,13-14,17-18,23-24,27-31,38H,5,7-12,15-16,19-22H2,1-4H3/t23-,24+,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyYGGJBKMMFMLTKI-QIWKHXGQSA-N
XLogP6.47
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 56.47
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-[(2S)-2-methyl-4-pyridin-4-ylpiperazin-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-[(2S)-2-methyl-4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl]pentan-1-one (CID 169311895) 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-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(c2ccncc2)C[C@@H]1C)[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-[(2S)-2-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one?
The InChIKey is YGGJBKMMFMLTKI-QIWKHXGQSA-N. The full InChI is InChI=1S/C34H51N3O2/c1-23(5-10-32(39)37-20-19-36(22-24(37)2)26-13-17-35-18-14-26)29-8-9-30-28-7-6-25-21-27(38)11-15-33(25,3)31(28)12-16-34(29,30)4/h6,13-14,17-18,23-24,27-31,38H,5,7-12,15-16,19-22H2,1-4H3/t23-,24+,27+,28+,29-,30+,31+,33+,34-/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-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl]pentan-1-one has a molecular weight of 533.80 g/mol, XLogP of 6.47, 5 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-[(2S)-2-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169311895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).