11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H43NO3 — CID 23558764

About 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 23558764) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 23558764
• Molecular Formula: C34H43NO3
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.32
• IUPAC Name: 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CN(c1ccc(C2CC3(C)C(CCC3(O)C#CCO)C3CCC4=CC(=O)CCC4=C23)cc1)C1CCCCC1
• InChI: InChI=1S/C34H43NO3/c1-33-22-30(23-9-12-26(13-10-23)35(2)25-7-4-3-5-8-25)32-28-16-14-27(37)21-24(28)11-15-29(32)31(33)17-19-34(33,38)18-6-20-36/h9-10,12-13,21,25,29-31,36,38H,3-5,7-8,11,14-17,19-20,22H2,1-2H3
• InChIKey: NNZJGNJGNMFXOQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 23558764) is 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(c1ccc(C2CC3(C)C(CCC3(O)C#CCO)C3CCC4=CC(=O)CCC4=C23)cc1)C1CCCCC1.

What is the InChIKey of 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NNZJGNJGNMFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO3/c1-33-22-30(23-9-12-26(13-10-23)35(2)25-7-4-3-5-8-25)32-28-16-14-27(37)21-24(28)11-15-29(32)31(33)17-19-34(33,38)18-6-20-36/h9-10,12-13,21,25,29-31,36,38H,3-5,7-8,11,14-17,19-20,22H2,1-2H3.

What are the key properties of 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 513.72 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 23558764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).