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

C53H80N2O7S — CID 6627936

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

[(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate (PubChem CID 6627936) has the molecular formula C53H80N2O7S and a molecular weight of 889.30 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate
• PubChem CID: 6627936
• Molecular Formula: C53H80N2O7S
• Molecular Weight: 889.30 g/mol
• Exact Mass: 888.57
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C53H80N2O7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-26-36-63-49-39-47(55-60-40-41-27-20-19-21-28-41)45-37-42(29-22-24-33-56)44(30-23-25-34-57)50-46-38-43(61-52(58)54-6-3)31-32-48(46)62-53(49,51(45)50)59-35-5-2/h5,19-21,27-28,31-32,37-38,42,44,49-51,56-57H,2,4,6-18,22-26,29-30,33-36,39-40H2,1,3H3,(H,54,58)/t42-,44+,49-,50+,51+,53+/m0/s1
• InChIKey: VRWNGAZBHQQJIR-AHLYFLCQSA-N
• XLogP: 12.84
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.30
LogP ≤ 5	12.84
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-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate (CID 6627936) is [(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate?

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

The InChIKey is VRWNGAZBHQQJIR-AHLYFLCQSA-N. The full InChI is InChI=1S/C53H80N2O7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-26-36-63-49-39-47(55-60-40-41-27-20-19-21-28-41)45-37-42(29-22-24-33-56)44(30-23-25-34-57)50-46-38-43(61-52(58)54-6-3)31-32-48(46)62-53(49,51(45)50)59-35-5-2/h5,19-21,27-28,31-32,37-38,42,44,49-51,56-57H,2,4,6-18,22-26,29-30,33-36,39-40H2,1,3H3,(H,54,58)/t42-,44+,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-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

[(1S,9S,10S,15R,16R,17S)-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-ethylcarbamate has a molecular weight of 889.30 g/mol, XLogP of 12.84, 32 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-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 6627936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).