N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide

C50H56N4O12S — CID 6630641

About N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide

N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide (PubChem CID 6630641) has the molecular formula C50H56N4O12S and a molecular weight of 937.08 g/mol. Its IUPAC name is N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide
• PubChem CID: 6630641
• Molecular Formula: C50H56N4O12S
• Molecular Weight: 937.08 g/mol
• Exact Mass: 936.36
• IUPAC Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)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)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C50H56N4O12S/c1-4-26-63-50-47(53(3)67(61,62)41-21-16-37(17-22-41)51-33(2)58)30-45(52-64-32-34-14-18-38(19-15-34)54(59)60)43-28-36(11-5-7-24-55)42(13-6-8-25-56)48(49(43)50)44-29-40(20-23-46(44)66-50)65-39-12-9-10-35(27-39)31-57/h4,9-10,12,14-23,27-29,31,36,42,47-49,55-56H,1,5-8,11,13,24-26,30,32H2,2-3H3,(H,51,58)/t36-,42+,47-,48+,49+,50+/m0/s1
• InChIKey: FOLJQNXXQKEFSR-FKJIKHTGSA-N
• XLogP: 8.31
• TPSA: 216.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.08
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide (CID 6630641) is N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)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)c1ccc(NC(C)=O)cc1)[C@H]32.

What is the InChIKey of N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide?

The InChIKey is FOLJQNXXQKEFSR-FKJIKHTGSA-N. The full InChI is InChI=1S/C50H56N4O12S/c1-4-26-63-50-47(53(3)67(61,62)41-21-16-37(17-22-41)51-33(2)58)30-45(52-64-32-34-14-18-38(19-15-34)54(59)60)43-28-36(11-5-7-24-55)42(13-6-8-25-56)48(49(43)50)44-29-40(20-23-46(44)66-50)65-39-12-9-10-35(27-39)31-57/h4,9-10,12,14-23,27-29,31,36,42,47-49,55-56H,1,5-8,11,13,24-26,30,32H2,2-3H3,(H,51,58)/t36-,42+,47-,48+,49+,50+/m0/s1.

What are the key properties of N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide?

N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 937.08 g/mol, XLogP of 8.31, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 6630641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).