N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide

C39H49N3O8S — CID 6627198

About N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide (PubChem CID 6627198) has the molecular formula C39H49N3O8S and a molecular weight of 719.90 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide
• PubChem CID: 6627198
• Molecular Formula: C39H49N3O8S
• Molecular Weight: 719.90 g/mol
• Exact Mass: 719.32
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide
• SMILES: C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)S(=O)(=O)c1cccc4cccnc14)[C@H]32
• InChI: InChI=1S/C39H49N3O8S/c1-4-22-48-39-35(42(3)51(46,47)34-16-10-13-26-14-11-19-40-38(26)34)25-32(41-49-5-2)30-23-27(12-6-8-20-43)29(15-7-9-21-44)36(37(30)39)31-24-28(45)17-18-33(31)50-39/h4,10-11,13-14,16-19,23-24,27,29,35-37,43-45H,1,5-9,12,15,20-22,25H2,2-3H3/t27-,29+,35-,36+,37+,39+/m0/s1
• InChIKey: VNTHSGIFHUUJHS-VEIAOQEGSA-N
• XLogP: 5.91
• TPSA: 151.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.90
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide (CID 6627198) is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide is C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)S(=O)(=O)c1cccc4cccnc14)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide?

The InChIKey is VNTHSGIFHUUJHS-VEIAOQEGSA-N. The full InChI is InChI=1S/C39H49N3O8S/c1-4-22-48-39-35(42(3)51(46,47)34-16-10-13-26-14-11-19-40-38(26)34)25-32(41-49-5-2)30-23-27(12-6-8-20-43)29(15-7-9-21-44)36(37(30)39)31-24-28(45)17-18-33(31)50-39/h4,10-11,13-14,16-19,23-24,27,29,35-37,43-45H,1,5-9,12,15,20-22,25H2,2-3H3/t27-,29+,35-,36+,37+,39+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide?

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide has a molecular weight of 719.90 g/mol, XLogP of 5.91, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylquinoline-8-sulfonamide is sourced from PubChem (CID 6627198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).