N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide

C49H57N3O11 — CID 6631151

About N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide

N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6631151) has the molecular formula C49H57N3O11 and a molecular weight of 864.00 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6631151
• Molecular Formula: C49H57N3O11
• Molecular Weight: 864.00 g/mol
• Exact Mass: 863.40
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C49H57N3O11/c1-3-26-60-49-44(51(2)45(56)23-18-33-16-19-36(20-17-33)52(57)58)31-42(50-63-46-15-6-9-27-59-46)40-29-35(12-4-7-24-53)39(14-5-8-25-54)47(48(40)49)41-30-38(21-22-43(41)62-49)61-37-13-10-11-34(28-37)32-55/h3,10-11,13,16-23,28-30,32,35,39,44,46-48,53-54H,1,4-9,12,14-15,24-27,31H2,2H3/t35-,39+,44-,46?,47+,48+,49+/m0/s1
• InChIKey: AXIVHNONGHWWFT-LXCCSIQXSA-N
• XLogP: 8.53
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.00
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'Michael_acceptor_1', '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-(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-methyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 6631151) is N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is AXIVHNONGHWWFT-LXCCSIQXSA-N. The full InChI is InChI=1S/C49H57N3O11/c1-3-26-60-49-44(51(2)45(56)23-18-33-16-19-36(20-17-33)52(57)58)31-42(50-63-46-15-6-9-27-59-46)40-29-35(12-4-7-24-53)39(14-5-8-25-54)47(48(40)49)41-30-38(21-22-43(41)62-49)61-37-13-10-11-34(28-37)32-55/h3,10-11,13,16-23,28-30,32,35,39,44,46-48,53-54H,1,4-9,12,14-15,24-27,31H2,2H3/t35-,39+,44-,46?,47+,48+,49+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 864.00 g/mol, XLogP of 8.53, 20 rotatable bonds, 2 hydrogen bond donors, and 12 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-(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-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6631151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).