methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate

C43H51FN2O8 — CID 6627509

About methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate

methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate (PubChem CID 6627509) has the molecular formula C43H51FN2O8 and a molecular weight of 742.89 g/mol. Its IUPAC name is methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate
• PubChem CID: 6627509
• Molecular Formula: C43H51FN2O8
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.36
• IUPAC Name: methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OC)[C@H]32
• InChI: InChI=1S/C43H51FN2O8/c1-3-23-52-43-39(46(42(50)51-2)27-29-15-17-32(44)18-16-29)26-37(45-53-28-30-11-5-4-6-12-30)35-24-31(13-7-9-21-47)34(14-8-10-22-48)40(41(35)43)36-25-33(49)19-20-38(36)54-43/h3-6,11-12,15-20,24-25,31,34,39-41,47-49H,1,7-10,13-14,21-23,26-28H2,2H3/t31-,34+,39-,40+,41+,43+/m0/s1
• InChIKey: YKBGWZJPEADETR-RRTZIMBKSA-N
• XLogP: 7.63
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	7.63
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 methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate?

The IUPAC name of methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate (CID 6627509) is methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate.

What is the SMILES notation for methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate?

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

What is the InChIKey of methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate?

The InChIKey is YKBGWZJPEADETR-RRTZIMBKSA-N. The full InChI is InChI=1S/C43H51FN2O8/c1-3-23-52-43-39(46(42(50)51-2)27-29-15-17-32(44)18-16-29)26-37(45-53-28-30-11-5-4-6-12-30)35-24-31(13-7-9-21-47)34(14-8-10-22-48)40(41(35)43)36-25-33(49)19-20-38(36)54-43/h3-6,11-12,15-20,24-25,31,34,39-41,47-49H,1,7-10,13-14,21-23,26-28H2,2H3/t31-,34+,39-,40+,41+,43+/m0/s1.

What are the key properties of methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate?

methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate has a molecular weight of 742.89 g/mol, XLogP of 7.63, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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-10-yl]carbamate is sourced from PubChem (CID 6627509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).