4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol

C26H39NO — CID 10861857

About 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol

4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol (PubChem CID 10861857) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol.

Molecular Properties

• Compound Name: 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol
• PubChem CID: 10861857
• Molecular Formula: C26H39NO
• Molecular Weight: 381.60 g/mol
• Exact Mass: 381.30
• IUPAC Name: 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@@H](CNc1ccc(O)cc1)C2
• InChI: InChI=1S/C26H39NO/c1-25-14-12-23-22(11-6-19-5-3-4-13-26(19,23)2)24(25)15-18(16-25)17-27-20-7-9-21(28)10-8-20/h7-10,18-19,22-24,27-28H,3-6,11-17H2,1-2H3/t18-,19-,22-,23+,24+,25-,26+/m1/s1
• InChIKey: KKKVWVOWZFTVKJ-RXNJEGTLSA-N
• XLogP: 6.85
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol?

The IUPAC name of 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol (CID 10861857) is 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol.

What is the SMILES notation for 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol?

The canonical SMILES for 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol is C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@@H](CNc1ccc(O)cc1)C2.

What is the InChIKey of 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol?

The InChIKey is KKKVWVOWZFTVKJ-RXNJEGTLSA-N. The full InChI is InChI=1S/C26H39NO/c1-25-14-12-23-22(11-6-19-5-3-4-13-26(19,23)2)24(25)15-18(16-25)17-27-20-7-9-21(28)10-8-20/h7-10,18-19,22-24,27-28H,3-6,11-17H2,1-2H3/t18-,19-,22-,23+,24+,25-,26+/m1/s1.

What are the key properties of 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol?

4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol has a molecular weight of 381.60 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol is sourced from PubChem (CID 10861857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).