(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H39NO — CID 161291052

About (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 161291052) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 161291052
• Molecular Formula: C29H39NO
• Molecular Weight: 417.64 g/mol
• Exact Mass: 417.30
• IUPAC Name: (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2C1C=Nc2ccccc2CC1
• InChI: InChI=1S/C29H39NO/c1-28-15-13-22(31)17-21(28)9-10-23-25-12-11-24(29(25,2)16-14-26(23)28)20-8-7-19-5-3-4-6-27(19)30-18-20/h3-6,9,18,20,22-26,31H,7-8,10-17H2,1-2H3/t20?,22-,23?,24?,25?,26?,28-,29+/m0/s1
• InChIKey: VGIRXHBFNDKCKL-JBZLFNBASA-N
• XLogP: 6.89
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 161291052) is (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2C1C=Nc2ccccc2CC1.

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

The InChIKey is VGIRXHBFNDKCKL-JBZLFNBASA-N. The full InChI is InChI=1S/C29H39NO/c1-28-15-13-22(31)17-21(28)9-10-23-25-12-11-24(29(25,2)16-14-26(23)28)20-8-7-19-5-3-4-6-27(19)30-18-20/h3-6,9,18,20,22-26,31H,7-8,10-17H2,1-2H3/t20?,22-,23?,24?,25?,26?,28-,29+/m0/s1.

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

(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 417.64 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 161291052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).