[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate

C61H78FN3O8 — CID 6633745

About [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate (PubChem CID 6633745) has the molecular formula C61H78FN3O8 and a molecular weight of 1000.31 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate
• PubChem CID: 6633745
• Molecular Formula: C61H78FN3O8
• Molecular Weight: 1000.31 g/mol
• Exact Mass: 999.58
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C61H78FN3O8/c1-3-5-6-7-8-9-10-11-18-29-57(68)65(43-46-30-32-49(62)33-31-46)56-41-54(64-71-44-47-25-16-13-17-26-47)52-39-48(27-19-21-36-66)51(28-20-22-37-67)58-53-40-50(72-60(69)63-42-45-23-14-12-15-24-45)34-35-55(53)73-61(56,59(52)58)70-38-4-2/h4,12-17,23-26,30-35,39-40,48,51,56,58-59,66-67H,2-3,5-11,18-22,27-29,36-38,41-44H2,1H3,(H,63,69)/t48-,51+,56-,58+,59+,61+/m0/s1
• InChIKey: JIGNCIIFOBVNLI-RMHBILGNSA-N
• XLogP: 12.90
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.31
LogP ≤ 5	12.90
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-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate (CID 6633745) is [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate?

The InChIKey is JIGNCIIFOBVNLI-RMHBILGNSA-N. The full InChI is InChI=1S/C61H78FN3O8/c1-3-5-6-7-8-9-10-11-18-29-57(68)65(43-46-30-32-49(62)33-31-46)56-41-54(64-71-44-47-25-16-13-17-26-47)52-39-48(27-19-21-36-66)51(28-20-22-37-67)58-53-40-50(72-60(69)63-42-45-23-14-12-15-24-45)34-35-55(53)73-61(56,59(52)58)70-38-4-2/h4,12-17,23-26,30-35,39-40,48,51,56,58-59,66-67H,2-3,5-11,18-22,27-29,36-38,41-44H2,1H3,(H,63,69)/t48-,51+,56-,58+,59+,61+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate has a molecular weight of 1000.31 g/mol, XLogP of 12.90, 30 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-[dodecanoyl-[(4-fluorophenyl)methyl]amino]-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-benzylcarbamate is sourced from PubChem (CID 6633745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).