N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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

C50H57N3O10S — CID 6630072

About N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-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 6630072) has the molecular formula C50H57N3O10S and a molecular weight of 892.08 g/mol. Its IUPAC name is N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-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: 6630072
• Molecular Formula: C50H57N3O10S
• Molecular Weight: 892.08 g/mol
• Exact Mass: 891.38
• IUPAC Name: N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(=NOCc4ccccc4)C[C@@H]1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C50H57N3O10S/c1-4-27-60-50-47(53(3)64(58,59)41-22-19-38(20-23-41)51-34(2)57)31-45(52-61-33-35-13-6-5-7-14-35)43-29-37(16-8-10-25-54)42(18-9-11-26-55)48(49(43)50)44-30-40(21-24-46(44)63-50)62-39-17-12-15-36(28-39)32-56/h4-7,12-15,17,19-24,28-30,32,37,42,47-49,54-55H,1,8-11,16,18,25-27,31,33H2,2-3H3,(H,51,57)/t37-,42+,47-,48+,49+,50+/m0/s1
• InChIKey: WDGHRPAZSXDYFS-XBASWKHMSA-N
• XLogP: 8.40
• TPSA: 173.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.08
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', '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-phenylmethoxyimino-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-phenylmethoxyimino-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 6630072) is N-[4-[[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-phenylmethoxyimino-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-phenylmethoxyimino-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(=NOCc4ccccc4)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-phenylmethoxyimino-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 WDGHRPAZSXDYFS-XBASWKHMSA-N. The full InChI is InChI=1S/C50H57N3O10S/c1-4-27-60-50-47(53(3)64(58,59)41-22-19-38(20-23-41)51-34(2)57)31-45(52-61-33-35-13-6-5-7-14-35)43-29-37(16-8-10-25-54)42(18-9-11-26-55)48(49(43)50)44-30-40(21-24-46(44)63-50)62-39-17-12-15-36(28-39)32-56/h4-7,12-15,17,19-24,28-30,32,37,42,47-49,54-55H,1,8-11,16,18,25-27,31,33H2,2-3H3,(H,51,57)/t37-,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-phenylmethoxyimino-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-phenylmethoxyimino-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 892.08 g/mol, XLogP of 8.40, 21 rotatable bonds, 3 hydrogen bond donors, and 11 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-phenylmethoxyimino-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 6630072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).