N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide

C50H58N2O8 — CID 6629487

About N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide

N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide (PubChem CID 6629487) has the molecular formula C50H58N2O8 and a molecular weight of 815.02 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide
• PubChem CID: 6629487
• Molecular Formula: C50H58N2O8
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.42
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)c1ccc4ccccc4c1)[C@H]32
• InChI: InChI=1S/C50H58N2O8/c1-6-26-57-50-45(52(5)48(56)37-21-20-34-15-7-8-16-35(34)28-37)31-43(51-60-49(2,3)4)41-29-36(17-9-11-24-53)40(19-10-12-25-54)46(47(41)50)42-30-39(22-23-44(42)59-50)58-38-18-13-14-33(27-38)32-55/h6-8,13-16,18,20-23,27-30,32,36,40,45-47,53-54H,1,9-12,17,19,24-26,31H2,2-5H3/t36-,40+,45-,46+,47+,50+/m0/s1
• InChIKey: YOARUVVALIYGKG-WHRHYSRJSA-N
• XLogP: 9.65
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	9.65
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-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide (CID 6629487) is N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)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-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide?

The InChIKey is YOARUVVALIYGKG-WHRHYSRJSA-N. The full InChI is InChI=1S/C50H58N2O8/c1-6-26-57-50-45(52(5)48(56)37-21-20-34-15-7-8-16-35(34)28-37)31-43(51-60-49(2,3)4)41-29-36(17-9-11-24-53)40(19-10-12-25-54)46(47(41)50)42-30-39(22-23-44(42)59-50)58-38-18-13-14-33(27-38)32-55/h6-8,13-16,18,20-23,27-30,32,36,40,45-47,53-54H,1,9-12,17,19,24-26,31H2,2-5H3/t36-,40+,45-,46+,47+,50+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide has a molecular weight of 815.02 g/mol, XLogP of 9.65, 17 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-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 6629487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).