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

C52H65N3O9S — CID 6630938

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

N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (PubChem CID 6630938) has the molecular formula C52H65N3O9S and a molecular weight of 908.17 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
• PubChem CID: 6630938
• Molecular Formula: C52H65N3O9S
• Molecular Weight: 908.17 g/mol
• Exact Mass: 907.44
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)S(=O)(=O)c1cccc4cccnc14)[C@H]32
• InChI: InChI=1S/C52H65N3O9S/c1-5-26-55(65(58,59)46-19-13-16-37-17-14-25-53-51(37)46)47-34-44(54-64-48-20-9-12-30-60-48)42-32-38(15-7-10-27-56)41(18-8-11-28-57)49-43-33-40(62-39-22-21-35(3)36(4)31-39)23-24-45(43)63-52(47,50(42)49)61-29-6-2/h6,13-14,16-17,19,21-25,31-33,38,41,47-50,56-57H,2,5,7-12,15,18,20,26-30,34H2,1,3-4H3/t38-,41+,47-,48?,49+,50+,52+/m0/s1
• InChIKey: YSKAGQSFPBCILP-JFBXVCIJSA-N
• XLogP: 9.91
• TPSA: 149.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.17
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (CID 6630938) is N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)S(=O)(=O)c1cccc4cccnc14)[C@H]32.

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

The InChIKey is YSKAGQSFPBCILP-JFBXVCIJSA-N. The full InChI is InChI=1S/C52H65N3O9S/c1-5-26-55(65(58,59)46-19-13-16-37-17-14-25-53-51(37)46)47-34-44(54-64-48-20-9-12-30-60-48)42-32-38(15-7-10-27-56)41(18-8-11-28-57)49-43-33-40(62-39-22-21-35(3)36(4)31-39)23-24-45(43)63-52(47,50(42)49)61-29-6-2/h6,13-14,16-17,19,21-25,31-33,38,41,47-50,56-57H,2,5,7-12,15,18,20,26-30,34H2,1,3-4H3/t38-,41+,47-,48?,49+,50+,52+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide has a molecular weight of 908.17 g/mol, XLogP of 9.91, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is sourced from PubChem (CID 6630938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).