[2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C36H43NO4 — CID 91294844

About [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 91294844) has the molecular formula C36H43NO4 and a molecular weight of 553.74 g/mol. Its IUPAC name is [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 91294844
• Molecular Formula: C36H43NO4
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.32
• IUPAC Name: [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(N4CCCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C36H43NO4/c1-4-17-36(33(40)23-41-24(2)38)18-16-32-30-14-10-26-21-28(39)13-15-29(26)34(30)31(22-35(32,36)3)25-8-11-27(12-9-25)37-19-6-5-7-20-37/h8-9,11-12,21,30-32H,5-7,10,13-16,18-20,22-23H2,1-3H3/t30-,31?,32-,35-,36+/m0/s1
• InChIKey: ZFTICXKQMGMCEZ-DCMRZNLUSA-N
• XLogP: 6.72
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 91294844) is [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(N4CCCCC4)cc3)C[C@@]21C.

What is the InChIKey of [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The InChIKey is ZFTICXKQMGMCEZ-DCMRZNLUSA-N. The full InChI is InChI=1S/C36H43NO4/c1-4-17-36(33(40)23-41-24(2)38)18-16-32-30-14-10-26-21-28(39)13-15-29(26)34(30)31(22-35(32,36)3)25-8-11-27(12-9-25)37-19-6-5-7-20-37/h8-9,11-12,21,30-32H,5-7,10,13-16,18-20,22-23H2,1-3H3/t30-,31?,32-,35-,36+/m0/s1.

What are the key properties of [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

[2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 553.74 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 91294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).