[(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-benzylcarbamate

C52H78N2O7S — CID 6628293

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-benzylcarbamate

[(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-benzylcarbamate (PubChem CID 6628293) has the molecular formula C52H78N2O7S and a molecular weight of 875.27 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-benzylcarbamate.

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-benzylcarbamate
• PubChem CID: 6628293
• Molecular Formula: C52H78N2O7S
• Molecular Weight: 875.27 g/mol
• Exact Mass: 874.55
• 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-benzylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C52H78N2O7S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-25-35-62-48-38-46(54-58-3)44-36-41(28-21-23-32-55)43(29-22-24-33-56)49-45-37-42(60-51(57)53-39-40-26-19-18-20-27-40)30-31-47(45)61-52(48,50(44)49)59-34-5-2/h5,18-20,26-27,30-31,36-37,41,43,48-50,55-56H,2,4,6-17,21-25,28-29,32-35,38-39H2,1,3H3,(H,53,57)/t41-,43+,48-,49+,50+,52+/m0/s1
• InChIKey: YJSSQJVGVSAVKU-IYZWIRCHSA-N
• XLogP: 12.45
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.27
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-benzylcarbamate?

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-benzylcarbamate (CID 6628293) 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-benzylcarbamate.

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-benzylcarbamate?

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-benzylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)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-benzylcarbamate?

The InChIKey is YJSSQJVGVSAVKU-IYZWIRCHSA-N. The full InChI is InChI=1S/C52H78N2O7S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-25-35-62-48-38-46(54-58-3)44-36-41(28-21-23-32-55)43(29-22-24-33-56)49-45-37-42(60-51(57)53-39-40-26-19-18-20-27-40)30-31-47(45)61-52(48,50(44)49)59-34-5-2/h5,18-20,26-27,30-31,36-37,41,43,48-50,55-56H,2,4,6-17,21-25,28-29,32-35,38-39H2,1,3H3,(H,53,57)/t41-,43+,48-,49+,50+,52+/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-benzylcarbamate?

[(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-benzylcarbamate has a molecular weight of 875.27 g/mol, XLogP of 12.45, 31 rotatable bonds, 3 hydrogen bond donors, and 9 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-benzylcarbamate is sourced from PubChem (CID 6628293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).