N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide

C55H60N2O8 — CID 6629772

About N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide

N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide (PubChem CID 6629772) has the molecular formula C55H60N2O8 and a molecular weight of 877.09 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide
• PubChem CID: 6629772
• Molecular Formula: C55H60N2O8
• Molecular Weight: 877.09 g/mol
• Exact Mass: 876.43
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)c1ccc4ccccc4c1)[C@H]32
• InChI: InChI=1S/C55H60N2O8/c1-3-27-57(54(61)43-24-23-40-18-8-9-19-41(40)32-43)51-35-49(56-63-37-38-15-6-5-7-16-38)47-33-42(20-10-12-28-58)46(22-11-13-29-59)52-48-34-45(64-44-21-14-17-39(31-44)36-60)25-26-50(48)65-55(51,53(47)52)62-30-4-2/h4-9,14-19,21,23-26,31-34,36,42,46,51-53,58-59H,2-3,10-13,20,22,27-30,35,37H2,1H3/t42-,46+,51-,52+,53+,55+/m0/s1
• InChIKey: KOGKYHLYEQQYJG-JUWYYISXSA-N
• XLogP: 10.83
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.09
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide (CID 6629772) is N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)c1ccc4ccccc4c1)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide?

The InChIKey is KOGKYHLYEQQYJG-JUWYYISXSA-N. The full InChI is InChI=1S/C55H60N2O8/c1-3-27-57(54(61)43-24-23-40-18-8-9-19-41(40)32-43)51-35-49(56-63-37-38-15-6-5-7-16-38)47-33-42(20-10-12-28-58)46(22-11-13-29-59)52-48-34-45(64-44-21-14-17-39(31-44)36-60)25-26-50(48)65-55(51,53(47)52)62-30-4-2/h4-9,14-19,21,23-26,31-34,36,42,46,51-53,58-59H,2-3,10-13,20,22,27-30,35,37H2,1H3/t42-,46+,51-,52+,53+,55+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide?

N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide has a molecular weight of 877.09 g/mol, XLogP of 10.83, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-propylnaphthalene-2-carboxamide is sourced from PubChem (CID 6629772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).