11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide

C36H50N2O3 — CID 91038491

About 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide

11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide (PubChem CID 91038491) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide.

Molecular Properties

• Compound Name: 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide
• PubChem CID: 91038491
• Molecular Formula: C36H50N2O3
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.38
• IUPAC Name: 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCCCC(=O)NCCc1ccccn1)C2=O
• InChI: InChI=1S/C36H50N2O3/c1-36-21-19-31-30-18-16-29(39)24-26(30)15-17-32(31)33(36)25-27(35(36)41)12-8-6-4-2-3-5-7-9-14-34(40)38-23-20-28-13-10-11-22-37-28/h10-11,13,16,18,22,24,27,31-33,39H,2-9,12,14-15,17,19-21,23,25H2,1H3,(H,38,40)/t27?,31-,32-,33+,36+/m1/s1
• InChIKey: TZVKDJHWJSYRGA-SHVRABGUSA-N
• XLogP: 7.70
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide?

The IUPAC name of 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide (CID 91038491) is 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide.

What is the SMILES notation for 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide?

The canonical SMILES for 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCCCC(=O)NCCc1ccccn1)C2=O.

What is the InChIKey of 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide?

The InChIKey is TZVKDJHWJSYRGA-SHVRABGUSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-36-21-19-31-30-18-16-29(39)24-26(30)15-17-32(31)33(36)25-27(35(36)41)12-8-6-4-2-3-5-7-9-14-34(40)38-23-20-28-13-10-11-22-37-28/h10-11,13,16,18,22,24,27,31-33,39H,2-9,12,14-15,17,19-21,23,25H2,1H3,(H,38,40)/t27?,31-,32-,33+,36+/m1/s1.

What are the key properties of 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide?

11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide has a molecular weight of 558.81 g/mol, XLogP of 7.70, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide is sourced from PubChem (CID 91038491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).