methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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

C49H60FN3O10 — CID 6635048

About methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6635048) has the molecular formula C49H60FN3O10 and a molecular weight of 870.03 g/mol. Its IUPAC name is methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 6635048
• Molecular Formula: C49H60FN3O10
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.43
• IUPAC Name: methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OC)[C@H]32
• InChI: InChI=1S/C49H60FN3O10/c1-3-26-60-49-43(53(48(57)58-2)32-34-18-20-36(50)21-19-34)30-41(52-63-44-17-9-12-27-59-44)39-28-35(15-7-10-24-54)38(16-8-11-25-55)45(46(39)49)40-29-37(22-23-42(40)62-49)61-47(56)51-31-33-13-5-4-6-14-33/h3-6,13-14,18-23,28-29,35,38,43-46,54-55H,1,7-12,15-17,24-27,30-32H2,2H3,(H,51,56)/t35-,38+,43-,44?,45+,46+,49+/m0/s1
• InChIKey: YEYROCCUNFEZTI-PECFQEKTSA-N
• XLogP: 8.54
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	8.54
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 methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6635048) is methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OC)[C@H]32.

What is the InChIKey of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 YEYROCCUNFEZTI-PECFQEKTSA-N. The full InChI is InChI=1S/C49H60FN3O10/c1-3-26-60-49-43(53(48(57)58-2)32-34-18-20-36(50)21-19-34)30-41(52-63-44-17-9-12-27-59-44)39-28-35(15-7-10-24-54)38(16-8-11-25-55)45(46(39)49)40-29-37(22-23-42(40)62-49)61-47(56)51-31-33-13-5-4-6-14-33/h3-6,13-14,18-23,28-29,35,38,43-46,54-55H,1,7-12,15-17,24-27,30-32H2,2H3,(H,51,56)/t35-,38+,43-,44?,45+,46+,49+/m0/s1.

What are the key properties of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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?

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 870.03 g/mol, XLogP of 8.54, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6635048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).