2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate

C61H86FN3O10 — CID 6632966

About 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate

2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 6632966) has the molecular formula C61H86FN3O10 and a molecular weight of 1040.37 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 6632966
• Molecular Formula: C61H86FN3O10
• Molecular Weight: 1040.37 g/mol
• Exact Mass: 1039.63
• IUPAC Name: 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)[C@H]32
• InChI: InChI=1S/C61H86FN3O10/c1-6-8-9-10-11-12-13-14-15-21-34-63-58(68)73-49-32-33-54-52(41-49)56-50(27-20-23-36-67)47(26-19-22-35-66)40-51-53(64-75-60(3,4)5)42-55(61(74-54,57(51)56)72-37-7-2)65(43-45-28-30-48(62)31-29-45)59(69)71-39-38-70-44-46-24-17-16-18-25-46/h7,16-18,24-25,28-33,40-41,47,50,55-57,66-67H,2,6,8-15,19-23,26-27,34-39,42-44H2,1,3-5H3,(H,63,68)/t47-,50+,55-,56+,57+,61+/m0/s1
• InChIKey: JHKNJQGQFIMAQF-LIUVXKTQSA-N
• XLogP: 13.12
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.37
LogP ≤ 5	13.12
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 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (CID 6632966) is 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OCCOCc1ccccc1)[C@H]32.

What is the InChIKey of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is JHKNJQGQFIMAQF-LIUVXKTQSA-N. The full InChI is InChI=1S/C61H86FN3O10/c1-6-8-9-10-11-12-13-14-15-21-34-63-58(68)73-49-32-33-54-52(41-49)56-50(27-20-23-36-67)47(26-19-22-35-66)40-51-53(64-75-60(3,4)5)42-55(61(74-54,57(51)56)72-37-7-2)65(43-45-28-30-48(62)31-29-45)59(69)71-39-38-70-44-46-24-17-16-18-25-46/h7,16-18,24-25,28-33,40-41,47,50,55-57,66-67H,2,6,8-15,19-23,26-27,34-39,42-44H2,1,3-5H3,(H,63,68)/t47-,50+,55-,56+,57+,61+/m0/s1.

What are the key properties of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 1040.37 g/mol, XLogP of 13.12, 32 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 6632966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).