[10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C59H84N2O9S — CID 3630074

About [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 3630074) has the molecular formula C59H84N2O9S and a molecular weight of 997.39 g/mol. Its IUPAC name is [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 3630074
• Molecular Formula: C59H84N2O9S
• Molecular Weight: 997.39 g/mol
• Exact Mass: 996.59
• IUPAC Name: [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1SCCCCCCCCCCCCCCCC)C32
• InChI: InChI=1S/C59H84N2O9S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26-38-71-55-42-52(61-68-43-44-27-20-19-21-28-44)49-39-45(29-22-24-35-62)48(30-23-25-36-63)56-50-40-47(32-34-53(50)70-59(55,57(49)56)67-37-6-2)69-58(64)60-51-33-31-46(65-3)41-54(51)66-4/h6,19-21,27-28,31-34,39-41,45,48,55-57,62-63H,2,5,7-18,22-26,29-30,35-38,42-43H2,1,3-4H3,(H,60,64)
• InChIKey: WHAISQVHTWZBJG-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 137.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.39
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	3
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-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 3630074) is [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1SCCCCCCCCCCCCCCCC)C32.

What is the InChIKey of [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is WHAISQVHTWZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H84N2O9S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26-38-71-55-42-52(61-68-43-44-27-20-19-21-28-44)49-39-45(29-22-24-35-62)48(30-23-25-36-63)56-50-40-47(32-34-53(50)70-59(55,57(49)56)67-37-6-2)69-58(64)60-51-33-31-46(65-3)41-54(51)66-4/h6,19-21,27-28,31-34,39-41,45,48,55-57,62-63H,2,5,7-18,22-26,29-30,35-38,42-43H2,1,3-4H3,(H,60,64).

What are the key properties of [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 997.39 g/mol, XLogP of 14.36, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-hexadecylsulfanyl-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 3630074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).