[10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

C45H56N4O10S — CID 3503418

About [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

[10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (PubChem CID 3503418) has the molecular formula C45H56N4O10S and a molecular weight of 845.03 g/mol. Its IUPAC name is [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• PubChem CID: 3503418
• Molecular Formula: C45H56N4O10S
• Molecular Weight: 845.03 g/mol
• Exact Mass: 844.37
• IUPAC Name: [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C45H56N4O10S/c1-5-25-57-45-41(49(3)60(54,55)35-20-17-33(18-21-35)47-30(2)52)28-39(48-56-4)37-26-32(15-9-11-23-50)36(16-10-12-24-51)42(43(37)45)38-27-34(19-22-40(38)59-45)58-44(53)46-29-31-13-7-6-8-14-31/h5-8,13-14,17-22,26-27,32,36,41-43,50-51H,1,9-12,15-16,23-25,28-29H2,2-4H3,(H,46,53)(H,47,52)
• InChIKey: BIGMPXKZYFOWCH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 185.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.03
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
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 [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The IUPAC name of [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (CID 3503418) is [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate.

What is the SMILES notation for [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The canonical SMILES for [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The InChIKey is BIGMPXKZYFOWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O10S/c1-5-25-57-45-41(49(3)60(54,55)35-20-17-33(18-21-35)47-30(2)52)28-39(48-56-4)37-26-32(15-9-11-23-50)36(16-10-12-24-51)42(43(37)45)38-27-34(19-22-40(38)59-45)58-44(53)46-29-31-13-7-6-8-14-31/h5-8,13-14,17-22,26-27,32,36,41-43,50-51H,1,9-12,15-16,23-25,28-29H2,2-4H3,(H,46,53)(H,47,52).

What are the key properties of [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

[10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate has a molecular weight of 845.03 g/mol, XLogP of 6.52, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate is sourced from PubChem (CID 3503418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).