N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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

C51H56N4O10S2 — CID 6630652

About N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 6630652) has the molecular formula C51H56N4O10S2 and a molecular weight of 949.16 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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: 6630652
• Molecular Formula: C51H56N4O10S2
• Molecular Weight: 949.16 g/mol
• Exact Mass: 948.34
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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(Oc4ccc(SC)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)S(=O)(=O)c1cccc4cccnc14)[C@H]32
• InChI: InChI=1S/C51H56N4O10S2/c1-4-29-62-51-47(54(2)67(60,61)46-15-9-12-35-13-10-26-52-50(35)46)32-44(53-63-33-34-16-18-37(19-17-34)55(58)59)42-30-36(11-5-7-27-56)41(14-6-8-28-57)48(49(42)51)43-31-39(22-25-45(43)65-51)64-38-20-23-40(66-3)24-21-38/h4,9-10,12-13,15-26,30-31,36,41,47-49,56-57H,1,5-8,11,14,27-29,32-33H2,2-3H3/t36-,41+,47-,48+,49+,51+/m0/s1
• InChIKey: YXTPIDYRUALALC-HIOSTAAWSA-N
• XLogP: 9.81
• TPSA: 183.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.16
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'nitro_group', '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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 6630652) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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(Oc4ccc(SC)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(C)S(=O)(=O)c1cccc4cccnc14)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 YXTPIDYRUALALC-HIOSTAAWSA-N. The full InChI is InChI=1S/C51H56N4O10S2/c1-4-29-62-51-47(54(2)67(60,61)46-15-9-12-35-13-10-26-52-50(35)46)32-44(53-63-33-34-16-18-37(19-17-34)55(58)59)42-30-36(11-5-7-27-56)41(14-6-8-28-57)48(49(42)51)43-31-39(22-25-45(43)65-51)64-38-20-23-40(66-3)24-21-38/h4,9-10,12-13,15-26,30-31,36,41,47-49,56-57H,1,5-8,11,14,27-29,32-33H2,2-3H3/t36-,41+,47-,48+,49+,51+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 949.16 g/mol, XLogP of 9.81, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-[(4-nitrophenyl)methoxyimino]-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 6630652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).