(4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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

C31H51NO3 — CID 169312085

IUPAC(4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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
SMILESCC[C@@]1(O)CCCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C31H51NO3/c1-5-31(35)15-6-18-32(20-31)28(34)12-7-21(2)25-10-11-26-24-9-8-22-19-23(33)13-16-29(22,3)27(24)14-17-30(25,26)4/h8,21,23-27,33,35H,5-7,9-20H2,1-4H3/t21-,23+,24+,25-,26+,27+,29+,30-,31-/m1/s1
InChIKeyKFCJUNUZWMIARI-AFGPTQRESA-N
MW485.75 g/mol
LogP6.11
Rot. Bonds5

About (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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

(4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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 (PubChem CID 169312085) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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.

Molecular Properties

Compound Name(4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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
PubChem CID169312085
Molecular FormulaC31H51NO3
Molecular Weight485.75 g/mol
Exact Mass485.39
IUPAC Name(4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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
SMILESCC[C@@]1(O)CCCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C31H51NO3/c1-5-31(35)15-6-18-32(20-31)28(34)12-7-21(2)25-10-11-26-24-9-8-22-19-23(33)13-16-29(22,3)27(24)14-17-30(25,26)4/h8,21,23-27,33,35H,5-7,9-20H2,1-4H3/t21-,23+,24+,25-,26+,27+,29+,30-,31-/m1/s1
InChIKeyKFCJUNUZWMIARI-AFGPTQRESA-N
XLogP6.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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?
The IUPAC name of (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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 169312085) is (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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.
What is the SMILES notation for (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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?
The canonical SMILES for (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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 is CC[C@@]1(O)CCCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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?
The InChIKey is KFCJUNUZWMIARI-AFGPTQRESA-N. The full InChI is InChI=1S/C31H51NO3/c1-5-31(35)15-6-18-32(20-31)28(34)12-7-21(2)25-10-11-26-24-9-8-22-19-23(33)13-16-29(22,3)27(24)14-17-30(25,26)4/h8,21,23-27,33,35H,5-7,9-20H2,1-4H3/t21-,23+,24+,25-,26+,27+,29+,30-,31-/m1/s1.
What are the key properties of (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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?
(4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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 has a molecular weight of 485.75 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(3R)-3-ethyl-3-hydroxypiperidin-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 is sourced from PubChem (CID 169312085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).