(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

C33H51N3O3 — CID 169312457

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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC[C@H](Oc2cnn(C)c2)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/C33H51N3O3/c1-22(7-12-31(38)36-17-5-6-25(21-36)39-26-19-34-35(4)20-26)28-10-11-29-27-9-8-23-18-24(37)13-15-32(23,2)30(27)14-16-33(28,29)3/h8,19-20,22,24-25,27-30,37H,5-7,9-18,21H2,1-4H3/t22-,24+,25+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyDPEAOYNTWKIVIZ-LKWPGEPWSA-N
MW537.79 g/mol
LogP6.15
Rot. Bonds6

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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one (PubChem CID 169312457) has the molecular formula C33H51N3O3 and a molecular weight of 537.79 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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
PubChem CID169312457
Molecular FormulaC33H51N3O3
Molecular Weight537.79 g/mol
Exact Mass537.39
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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC[C@H](Oc2cnn(C)c2)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/C33H51N3O3/c1-22(7-12-31(38)36-17-5-6-25(21-36)39-26-19-34-35(4)20-26)28-10-11-29-27-9-8-23-18-24(37)13-15-32(23,2)30(27)14-16-33(28,29)3/h8,19-20,22,24-25,27-30,37H,5-7,9-18,21H2,1-4H3/t22-,24+,25+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyDPEAOYNTWKIVIZ-LKWPGEPWSA-N
XLogP6.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 56.15
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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one
CID 170306223
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
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-[(3R)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 170306427
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-(1-methylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 170306343
(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
N-[(3S)-1-[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]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 170306545
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-[(3R)-3-phenylpiperidin-1-yl]pentan-1-one
CID 169312644
(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-[(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
1-(3-ethyl-3-methoxypiperidin-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 170306046

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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one (CID 169312457) 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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCC[C@H](Oc2cnn(C)c2)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 (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?
The InChIKey is DPEAOYNTWKIVIZ-LKWPGEPWSA-N. The full InChI is InChI=1S/C33H51N3O3/c1-22(7-12-31(38)36-17-5-6-25(21-36)39-26-19-34-35(4)20-26)28-10-11-29-27-9-8-23-18-24(37)13-15-32(23,2)30(27)14-16-33(28,29)3/h8,19-20,22,24-25,27-30,37H,5-7,9-18,21H2,1-4H3/t22-,24+,25+,27+,28-,29+,30+,32+,33-/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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one has a molecular weight of 537.79 g/mol, XLogP of 6.15, 6 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-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pentan-1-one is sourced from PubChem (CID 169312457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).