1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole

C24H33N5 — CID 172549408

About 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole

1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole (PubChem CID 172549408) has the molecular formula C24H33N5 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole.

Molecular Properties

• Compound Name: 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole
• PubChem CID: 172549408
• Molecular Formula: C24H33N5
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.27
• IUPAC Name: 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole
• SMILES: CCc1cn(C2=CCC3C4CC=C5C[C@@H](N=[N+]=[N-])CC[C@]5(C)C4CC[C@]23C)cn1
• InChI: InChI=1S/C24H33N5/c1-4-17-14-29(15-26-17)22-8-7-20-19-6-5-16-13-18(27-28-25)9-11-23(16,2)21(19)10-12-24(20,22)3/h5,8,14-15,18-21H,4,6-7,9-13H2,1-3H3/t18-,19?,20?,21?,23-,24-/m0/s1
• InChIKey: BXIRGFQUTOSQFJ-IPYNFABXSA-N
• XLogP: 6.54
• TPSA: 66.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole (CID 172549408) is 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole.

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

The canonical SMILES for 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole is CCc1cn(C2=CCC3C4CC=C5C[C@@H](N=[N+]=[N-])CC[C@]5(C)C4CC[C@]23C)cn1.

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

The InChIKey is BXIRGFQUTOSQFJ-IPYNFABXSA-N. The full InChI is InChI=1S/C24H33N5/c1-4-17-14-29(15-26-17)22-8-7-20-19-6-5-16-13-18(27-28-25)9-11-23(16,2)21(19)10-12-24(20,22)3/h5,8,14-15,18-21H,4,6-7,9-13H2,1-3H3/t18-,19?,20?,21?,23-,24-/m0/s1.

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

1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole has a molecular weight of 391.56 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole is sourced from PubChem (CID 172549408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).