N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide

C42H61N5O6S — CID 157287411

About N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide

N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (PubChem CID 157287411) has the molecular formula C42H61N5O6S and a molecular weight of 764.05 g/mol. Its IUPAC name is N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
• PubChem CID: 157287411
• Molecular Formula: C42H61N5O6S
• Molecular Weight: 764.05 g/mol
• Exact Mass: 763.43
• IUPAC Name: N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
• SMILES: C#CCC(CC(=O)CCCN=[N+]=[N-])CC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12
• InChI: InChI=1S/C42H61N5O6S/c1-6-8-26(19-28(48)9-7-18-44-46-43)20-34(50)38-25(3)23-54-40-37(39(53)47(38)40)45-36(52)15-10-24(2)31-13-14-32-30-12-11-27-21-29(49)16-17-41(27,4)33(30)22-35(51)42(31,32)5/h1,24,26-27,29-33,35,37,40,49,51H,7-23H2,2-5H3,(H,45,52)
• InChIKey: ZVYXRLJYZPAIDV-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 172.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.05
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

The IUPAC name of N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (CID 157287411) is N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

What is the SMILES notation for N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

The canonical SMILES for N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is C#CCC(CC(=O)CCCN=[N+]=[N-])CC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12.

What is the InChIKey of N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

The InChIKey is ZVYXRLJYZPAIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N5O6S/c1-6-8-26(19-28(48)9-7-18-44-46-43)20-34(50)38-25(3)23-54-40-37(39(53)47(38)40)45-36(52)15-10-24(2)31-13-14-32-30-12-11-27-21-29(49)16-17-41(27,4)33(30)22-35(51)42(31,32)5/h1,24,26-27,29-33,35,37,40,49,51H,7-23H2,2-5H3,(H,45,52).

What are the key properties of N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide has a molecular weight of 764.05 g/mol, XLogP of 6.72, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is sourced from PubChem (CID 157287411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).