[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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

C53H80N2O9S — CID 6628292

About [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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

[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 6628292) has the molecular formula C53H80N2O9S and a molecular weight of 921.29 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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: [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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: 6628292
• Molecular Formula: C53H80N2O9S
• Molecular Weight: 921.29 g/mol
• Exact Mass: 920.56
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C53H80N2O9S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-34-65-49-38-46(55-61-5)43-35-39(25-20-22-31-56)42(26-21-23-32-57)50-44-36-41(28-30-47(44)64-53(49,51(43)50)62-33-7-2)63-52(58)54-45-29-27-40(59-3)37-48(45)60-4/h7,27-30,35-37,39,42,49-51,56-57H,2,6,8-26,31-34,38H2,1,3-5H3,(H,54,58)/t39-,42+,49-,50+,51+,53+/m0/s1
• InChIKey: WRDYWCKHNRBVFB-IFFOCWSXSA-N
• XLogP: 12.79
• TPSA: 137.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.29
LogP ≤ 5	12.79
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 [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 6628292) is [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 WRDYWCKHNRBVFB-IFFOCWSXSA-N. The full InChI is InChI=1S/C53H80N2O9S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-34-65-49-38-46(55-61-5)43-35-39(25-20-22-31-56)42(26-21-23-32-57)50-44-36-41(28-30-47(44)64-53(49,51(43)50)62-33-7-2)63-52(58)54-45-29-27-40(59-3)37-48(45)60-4/h7,27-30,35-37,39,42,49-51,56-57H,2,6,8-26,31-34,38H2,1,3-5H3,(H,54,58)/t39-,42+,49-,50+,51+,53+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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?

[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 921.29 g/mol, XLogP of 12.79, 32 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-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 6628292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).