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

C46H56FN3O10 — CID 6628476

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

(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 6628476) has the molecular formula C46H56FN3O10 and a molecular weight of 829.96 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 6628476
• Molecular Formula: C46H56FN3O10
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.39
• IUPAC Name: (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C46H56FN3O10/c1-4-23-49(45(53)59-34-19-17-33(18-20-34)50(54)55)42-29-40(48-58-6-3)37-27-31(13-9-11-24-51)36(15-10-12-25-52)43-38-28-35(56-30-32-14-7-8-16-39(32)47)21-22-41(38)60-46(42,44(37)43)57-26-5-2/h5,7-8,14,16-22,27-28,31,36,42-44,51-52H,2,4,6,9-13,15,23-26,29-30H2,1,3H3/t31-,36+,42-,43+,44+,46+/m0/s1
• InChIKey: HIGYKAKVIRAIJW-UFLBILAMSA-N
• XLogP: 8.88
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 6628476) is (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

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

The canonical SMILES for (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]32.

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

The InChIKey is HIGYKAKVIRAIJW-UFLBILAMSA-N. The full InChI is InChI=1S/C46H56FN3O10/c1-4-23-49(45(53)59-34-19-17-33(18-20-34)50(54)55)42-29-40(48-58-6-3)37-27-31(13-9-11-24-51)36(15-10-12-25-52)43-38-28-35(56-30-32-14-7-8-16-39(32)47)21-22-41(38)60-46(42,44(37)43)57-26-5-2/h5,7-8,14,16-22,27-28,31,36,42-44,51-52H,2,4,6,9-13,15,23-26,29-30H2,1,3H3/t31-,36+,42-,43+,44+,46+/m0/s1.

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

(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 829.96 g/mol, XLogP of 8.88, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 6628476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).