N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide

C48H62N4O10S — CID 3937299

About N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide

N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide (PubChem CID 3937299) has the molecular formula C48H62N4O10S and a molecular weight of 887.11 g/mol. Its IUPAC name is N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide
• PubChem CID: 3937299
• Molecular Formula: C48H62N4O10S
• Molecular Weight: 887.11 g/mol
• Exact Mass: 886.42
• IUPAC Name: N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C48H62N4O10S/c1-5-26-60-48-44(52(4)63(56,57)38-21-18-35(19-22-38)50-33(3)55)30-42(51-62-45-17-8-11-27-58-45)40-28-34(14-6-9-24-53)39(16-7-10-25-54)46(47(40)48)41-29-37(20-23-43(41)61-48)59-31-36-15-12-13-32(2)49-36/h5,12-13,15,18-23,28-29,34,39,44-47,53-54H,1,6-11,14,16-17,24-27,30-31H2,2-4H3,(H,50,55)
• InChIKey: DNDPWEMCDZFIAP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 178.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.11
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide (CID 3937299) is N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide?

The InChIKey is DNDPWEMCDZFIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4O10S/c1-5-26-60-48-44(52(4)63(56,57)38-21-18-35(19-22-38)50-33(3)55)30-42(51-62-45-17-8-11-27-58-45)40-28-34(14-6-9-24-53)39(16-7-10-25-54)46(47(40)48)41-29-37(20-23-43(41)61-48)59-31-36-15-12-13-32(2)49-36/h5,12-13,15,18-23,28-29,34,39,44-47,53-54H,1,6-11,14,16-17,24-27,30-31H2,2-4H3,(H,50,55).

What are the key properties of N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide?

N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 887.11 g/mol, XLogP of 7.41, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3937299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).