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

C25H41N3O2 — CID 126641247

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

2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 126641247) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 126641247
• Molecular Formula: C25H41N3O2
• Molecular Weight: 415.62 g/mol
• Exact Mass: 415.32
• IUPAC Name: 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: C[C@]12CCC3[C@@H](CC[C@@H]4CCCC[C@]34C)C1CCC2CCCC(=O)OCCN=[N+]=[N-]
• InChI: InChI=1S/C25H41N3O2/c1-24-14-4-3-6-18(24)9-11-20-21-12-10-19(25(21,2)15-13-22(20)24)7-5-8-23(29)30-17-16-27-28-26/h18-22H,3-17H2,1-2H3/t18-,19?,20-,21?,22?,24-,25+/m0/s1
• InChIKey: AWUPBGZVJXSLHJ-ZDRNOQFYSA-N
• XLogP: 7.06
• TPSA: 75.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.62
LogP ≤ 5	7.06
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 126641247) is 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

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

The canonical SMILES for 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is C[C@]12CCC3[C@@H](CC[C@@H]4CCCC[C@]34C)C1CCC2CCCC(=O)OCCN=[N+]=[N-].

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

The InChIKey is AWUPBGZVJXSLHJ-ZDRNOQFYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-24-14-4-3-6-18(24)9-11-20-21-12-10-19(25(21,2)15-13-22(20)24)7-5-8-23(29)30-17-16-27-28-26/h18-22H,3-17H2,1-2H3/t18-,19?,20-,21?,22?,24-,25+/m0/s1.

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

2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 415.62 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 126641247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).