[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C53H74N4O7S — CID 6627982

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 6627982) has the molecular formula C53H74N4O7S and a molecular weight of 911.26 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 6627982
• Molecular Formula: C53H74N4O7S
• Molecular Weight: 911.26 g/mol
• Exact Mass: 910.53
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1SCCc1cnccn1)[C@H]32
• InChI: InChI=1S/C53H74N4O7S/c1-3-5-6-7-8-9-10-11-12-18-28-56-52(60)63-43-25-26-48-46(36-43)50-44(24-17-20-32-59)41(23-16-19-31-58)35-45-47(57-62-39-40-21-14-13-15-22-40)37-49(53(64-48,51(45)50)61-33-4-2)65-34-27-42-38-54-29-30-55-42/h4,13-15,21-22,25-26,29-30,35-36,38,41,44,49-51,58-59H,2-3,5-12,16-20,23-24,27-28,31-34,37,39H2,1H3,(H,56,60)/t41-,44+,49-,50+,51+,53+/m0/s1
• InChIKey: HOTNDEGNQXQAIB-PVOSVHDLSA-N
• XLogP: 11.30
• TPSA: 144.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.26
LogP ≤ 5	11.30
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)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 6627982) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1SCCc1cnccn1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The InChIKey is HOTNDEGNQXQAIB-PVOSVHDLSA-N. The full InChI is InChI=1S/C53H74N4O7S/c1-3-5-6-7-8-9-10-11-12-18-28-56-52(60)63-43-25-26-48-46(36-43)50-44(24-17-20-32-59)41(23-16-19-31-58)35-45-47(57-62-39-40-21-14-13-15-22-40)37-49(53(64-48,51(45)50)61-33-4-2)65-34-27-42-38-54-29-30-55-42/h4,13-15,21-22,25-26,29-30,35-36,38,41,44,49-51,58-59H,2-3,5-12,16-20,23-24,27-28,31-34,37,39H2,1H3,(H,56,60)/t41-,44+,49-,50+,51+,53+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 911.26 g/mol, XLogP of 11.30, 30 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)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 6627982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).