ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine

C34H43N3O2 — CID 171538675

About ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine

ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine (PubChem CID 171538675) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine.

Molecular Properties

• Compound Name: ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine
• PubChem CID: 171538675
• Molecular Formula: C34H43N3O2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.34
• IUPAC Name: ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine
• SMILES: CC(O)O.C[C@]12CC[C@H](n3ccnc3)CC1=CCC1C2CC[C@]2(C)C(C3=CCc4ccccc4N=C3)=CCC12
• InChI: InChI=1S/C32H37N3.C2H6O2/c1-31-15-13-25(35-18-17-33-21-35)19-24(31)9-10-26-28-12-11-27(32(28,2)16-14-29(26)31)23-8-7-22-5-3-4-6-30(22)34-20-23;1-2(3)4/h3-6,8-9,11,17-18,20-21,25-26,28-29H,7,10,12-16,19H2,1-2H3;2-4H,1H3/t25-,26?,28?,29?,31-,32+;/m0./s1
• InChIKey: YBBTZQYALZTBAI-MAROKKIASA-N
• XLogP: 7.13
• TPSA: 70.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine?

The IUPAC name of ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine (CID 171538675) is ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine.

What is the SMILES notation for ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine?

The canonical SMILES for ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine is CC(O)O.C[C@]12CC[C@H](n3ccnc3)CC1=CCC1C2CC[C@]2(C)C(C3=CCc4ccccc4N=C3)=CCC12.

What is the InChIKey of ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine?

The InChIKey is YBBTZQYALZTBAI-MAROKKIASA-N. The full InChI is InChI=1S/C32H37N3.C2H6O2/c1-31-15-13-25(35-18-17-33-21-35)19-24(31)9-10-26-28-12-11-27(32(28,2)16-14-29(26)31)23-8-7-22-5-3-4-6-30(22)34-20-23;1-2(3)4/h3-6,8-9,11,17-18,20-21,25-26,28-29H,7,10,12-16,19H2,1-2H3;2-4H,1H3/t25-,26?,28?,29?,31-,32+;/m0./s1.

What are the key properties of ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine?

ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine has a molecular weight of 525.74 g/mol, XLogP of 7.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,1-diol;3-[(3S,10R,13S)-3-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-1-benzazepine is sourced from PubChem (CID 171538675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).