ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

C49H57FN2O8 — CID 6635408

About ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6635408) has the molecular formula C49H57FN2O8 and a molecular weight of 821.00 g/mol. Its IUPAC name is ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 6635408
• Molecular Formula: C49H57FN2O8
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.41
• IUPAC Name: ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)OCC)[C@H]32
• InChI: InChI=1S/C49H57FN2O8/c1-4-27-59-49-45(52(48(55)57-5-2)31-35-19-14-18-33-15-6-8-20-38(33)35)30-43(51-56-3)40-28-34(16-10-12-25-53)39(21-11-13-26-54)46(47(40)49)41-29-37(23-24-44(41)60-49)58-32-36-17-7-9-22-42(36)50/h4,6-9,14-15,17-20,22-24,28-29,34,39,45-47,53-54H,1,5,10-13,16,21,25-27,30-32H2,2-3H3/t34-,39+,45-,46+,47+,49+/m0/s1
• InChIKey: SZZGEEGZDHIIAD-SEDNKYPCSA-N
• XLogP: 9.48
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
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 ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (CID 6635408) is ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

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

The canonical SMILES for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)OCC)[C@H]32.

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

The InChIKey is SZZGEEGZDHIIAD-SEDNKYPCSA-N. The full InChI is InChI=1S/C49H57FN2O8/c1-4-27-59-49-45(52(48(55)57-5-2)31-35-19-14-18-33-15-6-8-20-38(33)35)30-43(51-56-3)40-28-34(16-10-12-25-53)39(21-11-13-26-54)46(47(40)49)41-29-37(23-24-44(41)60-49)58-32-36-17-7-9-22-42(36)50/h4,6-9,14-15,17-20,22-24,28-29,34,39,45-47,53-54H,1,5,10-13,16,21,25-27,30-32H2,2-3H3/t34-,39+,45-,46+,47+,49+/m0/s1.

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

ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 821.00 g/mol, XLogP of 9.48, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6635408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).