2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate

C43H63N5O9S — CID 157263396

About 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate

2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate (PubChem CID 157263396) has the molecular formula C43H63N5O9S and a molecular weight of 826.07 g/mol. Its IUPAC name is 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate.

Molecular Properties

• Compound Name: 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate
• PubChem CID: 157263396
• Molecular Formula: C43H63N5O9S
• Molecular Weight: 826.07 g/mol
• Exact Mass: 825.43
• IUPAC Name: 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate
• SMILES: C#CCC(CC(=O)OCCOCCN=[N+]=[N-])CC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12
• InChI: InChI=1S/C43H63N5O9S/c1-6-7-26(19-36(54)57-17-16-56-15-14-45-47-44)18-33(51)39-25(3)23-58-41-38(40(55)48(39)41)46-35(53)11-8-24(2)29-9-10-30-37-31(22-34(52)43(29,30)5)42(4)13-12-28(49)20-27(42)21-32(37)50/h1,24,26-32,34,37-38,41,49-50,52H,7-23H2,2-5H3,(H,46,53)
• InChIKey: HPMAUBLCGPQMDM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 211.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.07
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate?

The IUPAC name of 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate (CID 157263396) is 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate.

What is the SMILES notation for 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate?

The canonical SMILES for 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate is C#CCC(CC(=O)OCCOCCN=[N+]=[N-])CC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12.

What is the InChIKey of 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate?

The InChIKey is HPMAUBLCGPQMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N5O9S/c1-6-7-26(19-36(54)57-17-16-56-15-14-45-47-44)18-33(51)39-25(3)23-58-41-38(40(55)48(39)41)46-35(53)11-8-24(2)29-9-10-30-37-31(22-34(52)43(29,30)5)42(4)13-12-28(49)20-27(42)21-32(37)50/h1,24,26-32,34,37-38,41,49-50,52H,7-23H2,2-5H3,(H,46,53).

What are the key properties of 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate?

2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate has a molecular weight of 826.07 g/mol, XLogP of 4.90, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate is sourced from PubChem (CID 157263396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).