[10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate

C45H55N3O10S — CID 4004654

About [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate

[10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate (PubChem CID 4004654) has the molecular formula C45H55N3O10S and a molecular weight of 830.01 g/mol. Its IUPAC name is [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 4004654
• Molecular Formula: C45H55N3O10S
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.36
• IUPAC Name: [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C45H55N3O10S/c1-6-23-56-45-41(59-33-17-13-30(14-18-33)46-28(2)51)27-38(48-55-5)35-24-29(11-7-9-21-49)34(12-8-10-22-50)42(43(35)45)36-25-32(16-20-39(36)58-45)57-44(52)47-37-19-15-31(53-3)26-40(37)54-4/h6,13-20,24-26,29,34,41-43,49-50H,1,7-12,21-23,27H2,2-5H3,(H,46,51)(H,47,52)
• InChIKey: HBUFQOXJUUPZJR-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 166.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
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 [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate (CID 4004654) is [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1Sc1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is HBUFQOXJUUPZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3O10S/c1-6-23-56-45-41(59-33-17-13-30(14-18-33)46-28(2)51)27-38(48-55-5)35-24-29(11-7-9-21-49)34(12-8-10-22-50)42(43(35)45)36-25-32(16-20-39(36)58-45)57-44(52)47-37-19-15-31(53-3)26-40(37)54-4/h6,13-20,24-26,29,34,41-43,49-50H,1,7-12,21-23,27H2,2-5H3,(H,46,51)(H,47,52).

What are the key properties of [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate?

[10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 830.01 g/mol, XLogP of 8.33, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(4-acetamidophenyl)sulfanyl-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-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 4004654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).