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-pyridin-4-yloxypiperidin-1-yl)pentan-1-one

C34H50N2O3 — CID 170306207

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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
SMILESCC(CCC(=O)N1CCCC(Oc2ccncc2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50N2O3/c1-23(6-11-32(38)36-20-4-5-27(22-36)39-26-14-18-35-19-15-26)29-9-10-30-28-8-7-24-21-25(37)12-16-33(24,2)31(28)13-17-34(29,30)3/h7,14-15,18-19,23,25,27-31,37H,4-6,8-13,16-17,20-22H2,1-3H3/t23?,25-,27?,28-,29+,30-,31-,33-,34+/m0/s1
InChIKeyOAGRWPPVNWZCSG-WBAIJBLYSA-N
MW534.79 g/mol
LogP6.81
Rot. Bonds6

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-(3-pyridin-4-yloxypiperidin-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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one (PubChem CID 170306207) has the molecular formula C34H50N2O3 and a molecular weight of 534.79 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-(3-pyridin-4-yloxypiperidin-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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
PubChem CID170306207
Molecular FormulaC34H50N2O3
Molecular Weight534.79 g/mol
Exact Mass534.38
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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
SMILESCC(CCC(=O)N1CCCC(Oc2ccncc2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H50N2O3/c1-23(6-11-32(38)36-20-4-5-27(22-36)39-26-14-18-35-19-15-26)29-9-10-30-28-8-7-24-21-25(37)12-16-33(24,2)31(28)13-17-34(29,30)3/h7,14-15,18-19,23,25,27-31,37H,4-6,8-13,16-17,20-22H2,1-3H3/t23?,25-,27?,28-,29+,30-,31-,33-,34+/m0/s1
InChIKeyOAGRWPPVNWZCSG-WBAIJBLYSA-N
XLogP6.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-pyridin-4-yloxypiperidin-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-[(3R)-3-pyridin-4-yloxypiperidin-1-yl]pentan-1-one
CID 170306200
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-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
CID 170306223
(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-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
CID 169312457
(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-(pyridin-4-ylmethoxy)piperidin-1-yl]pentan-1-one
CID 169312087
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
(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-[(3R)-3-phenylpiperidin-1-yl]pentan-1-one
CID 169312644
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
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-phenylpyrrolidin-1-yl]pentan-1-one
CID 169312301
(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-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 169312697
(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
(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-(2,7-naphthyridin-1-yl)piperazin-1-yl]pentan-1-one
CID 169312376

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-(3-pyridin-4-yloxypiperidin-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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one (CID 170306207) 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-(3-pyridin-4-yloxypiperidin-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-(3-pyridin-4-yloxypiperidin-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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one is CC(CCC(=O)N1CCCC(Oc2ccncc2)C1)[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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one?
The InChIKey is OAGRWPPVNWZCSG-WBAIJBLYSA-N. The full InChI is InChI=1S/C34H50N2O3/c1-23(6-11-32(38)36-20-4-5-27(22-36)39-26-14-18-35-19-15-26)29-9-10-30-28-8-7-24-21-25(37)12-16-33(24,2)31(28)13-17-34(29,30)3/h7,14-15,18-19,23,25,27-31,37H,4-6,8-13,16-17,20-22H2,1-3H3/t23?,25-,27?,28-,29+,30-,31-,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-(3-pyridin-4-yloxypiperidin-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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one has a molecular weight of 534.79 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-pyridin-4-yloxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 170306207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).