(3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one

C29H47NO2 — CID 155565649

IUPAC(3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one
SMILESCCN1CCC[C@@H](C[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=O
InChIInChI=1S/C29H47NO2/c1-5-30-16-6-7-20(27(30)32)17-19(2)24-10-11-25-23-9-8-21-18-22(31)12-14-28(21,3)26(23)13-15-29(24,25)4/h8,19-20,22-26,31H,5-7,9-18H2,1-4H3/t19-,20+,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyQBHGDDIWVVEIEP-NRPUAGBSSA-N
MW441.70 g/mol
LogP6.21
Rot. Bonds4

About (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one

(3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one (PubChem CID 155565649) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one
PubChem CID155565649
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name(3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one
SMILESCCN1CCC[C@@H](C[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=O
InChIInChI=1S/C29H47NO2/c1-5-30-16-6-7-20(27(30)32)17-19(2)24-10-11-25-23-9-8-21-18-22(31)12-14-28(21,3)26(23)13-15-29(24,25)4/h8,19-20,22-26,31H,5-7,9-18H2,1-4H3/t19-,20+,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyQBHGDDIWVVEIEP-NRPUAGBSSA-N
XLogP6.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one?
The IUPAC name of (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one (CID 155565649) is (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one?
The canonical SMILES for (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one is CCN1CCC[C@@H](C[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=O.
What is the InChIKey of (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one?
The InChIKey is QBHGDDIWVVEIEP-NRPUAGBSSA-N. The full InChI is InChI=1S/C29H47NO2/c1-5-30-16-6-7-20(27(30)32)17-19(2)24-10-11-25-23-9-8-21-18-22(31)12-14-28(21,3)26(23)13-15-29(24,25)4/h8,19-20,22-26,31H,5-7,9-18H2,1-4H3/t19-,20+,22+,23+,24-,25+,26+,28+,29-/m1/s1.
What are the key properties of (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one?
(3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one has a molecular weight of 441.70 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[(2R)-2-[(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]propyl]piperidin-2-one is sourced from PubChem (CID 155565649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).