N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide

C46H53N3O10 — CID 6628873

About N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6628873) has the molecular formula C46H53N3O10 and a molecular weight of 807.94 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6628873
• Molecular Formula: C46H53N3O10
• Molecular Weight: 807.94 g/mol
• Exact Mass: 807.37
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-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(=NOCC)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C46H53N3O10/c1-4-25-56-46-42(48(3)43(53)22-17-31-15-18-34(19-16-31)49(54)55)29-40(47-57-5-2)38-27-33(12-6-8-23-50)37(14-7-9-24-51)44(45(38)46)39-28-36(20-21-41(39)59-46)58-35-13-10-11-32(26-35)30-52/h4,10-11,13,15-22,26-28,30,33,37,42,44-45,50-51H,1,5-9,12,14,23-25,29H2,2-3H3/t33-,37+,42-,44+,45+,46+/m0/s1
• InChIKey: PRDCFLUJXAOOKQ-GLHWFZKVSA-N
• XLogP: 8.02
• TPSA: 170.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.94
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 6628873) is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-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(=NOCC)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)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is PRDCFLUJXAOOKQ-GLHWFZKVSA-N. The full InChI is InChI=1S/C46H53N3O10/c1-4-25-56-46-42(48(3)43(53)22-17-31-15-18-34(19-16-31)49(54)55)29-40(47-57-5-2)38-27-33(12-6-8-23-50)37(14-7-9-24-51)44(45(38)46)39-28-36(20-21-41(39)59-46)58-35-13-10-11-32(26-35)30-52/h4,10-11,13,15-22,26-28,30,33,37,42,44-45,50-51H,1,5-9,12,14,23-25,29H2,2-3H3/t33-,37+,42-,44+,45+,46+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide?

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 807.94 g/mol, XLogP of 8.02, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-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-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6628873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).