(4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C31H49NO2 — CID 155278501

IUPAC(4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC(C)(C)CC1)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H49NO2/c1-21(6-11-28(34)32-18-16-29(2,3)17-19-32)25-9-10-26-24-8-7-22-20-23(33)12-14-30(22,4)27(24)13-15-31(25,26)5/h7,9-10,21,23-27,33H,6,8,11-20H2,1-5H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyOUOJJSCTRWXYPF-MIXBDBMTSA-N
MW467.74 g/mol
LogP6.77
Rot. Bonds4

About (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 155278501) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID155278501
Molecular FormulaC31H49NO2
Molecular Weight467.74 g/mol
Exact Mass467.38
IUPAC Name(4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCC(C)(C)CC1)[C@H]1C=C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H49NO2/c1-21(6-11-28(34)32-18-16-29(2,3)17-19-32)25-9-10-26-24-8-7-22-20-23(33)12-14-30(22,4)27(24)13-15-31(25,26)5/h7,9-10,21,23-27,33H,6,8,11-20H2,1-5H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyOUOJJSCTRWXYPF-MIXBDBMTSA-N
XLogP6.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 155278501) is (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is C[C@H](CCC(=O)N1CCC(C)(C)CC1)[C@H]1C=C[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)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is OUOJJSCTRWXYPF-MIXBDBMTSA-N. The full InChI is InChI=1S/C31H49NO2/c1-21(6-11-28(34)32-18-16-29(2,3)17-19-32)25-9-10-26-24-8-7-22-20-23(33)12-14-30(22,4)27(24)13-15-31(25,26)5/h7,9-10,21,23-27,33H,6,8,11-20H2,1-5H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1.
What are the key properties of (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
(4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 467.74 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4,4-dimethylpiperidin-1-yl)-4-[(3S,8R,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 155278501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).