N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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

C47H55N3O11 — CID 6628874

About N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-formyl-4-methoxyphenoxy)-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 6628874) has the molecular formula C47H55N3O11 and a molecular weight of 837.97 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-formyl-4-methoxyphenoxy)-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: 6628874
• Molecular Formula: C47H55N3O11
• Molecular Weight: 837.97 g/mol
• Exact Mass: 837.38
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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(Oc4ccc(OC)c(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/C47H55N3O11/c1-5-25-58-47-43(49(3)44(54)22-15-31-13-16-34(17-14-31)50(55)56)29-40(48-59-6-2)38-27-32(11-7-9-23-51)37(12-8-10-24-52)45(46(38)47)39-28-36(19-21-42(39)61-47)60-35-18-20-41(57-4)33(26-35)30-53/h5,13-22,26-28,30,32,37,43,45-46,51-52H,1,6-12,23-25,29H2,2-4H3/t32-,37+,43-,45+,46+,47+/m0/s1
• InChIKey: QLMIEVDHHWPOHY-LMOFWKCESA-N
• XLogP: 8.03
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.97
LogP ≤ 5	8.03
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)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-formyl-4-methoxyphenoxy)-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 6628874) is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-formyl-4-methoxyphenoxy)-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-formyl-4-methoxyphenoxy)-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(Oc4ccc(OC)c(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-formyl-4-methoxyphenoxy)-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 QLMIEVDHHWPOHY-LMOFWKCESA-N. The full InChI is InChI=1S/C47H55N3O11/c1-5-25-58-47-43(49(3)44(54)22-15-31-13-16-34(17-14-31)50(55)56)29-40(48-59-6-2)38-27-32(11-7-9-23-51)37(12-8-10-24-52)45(46(38)47)39-28-36(19-21-42(39)61-47)60-35-18-20-41(57-4)33(26-35)30-53/h5,13-22,26-28,30,32,37,43,45-46,51-52H,1,6-12,23-25,29H2,2-4H3/t32-,37+,43-,45+,46+,47+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-formyl-4-methoxyphenoxy)-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 837.97 g/mol, XLogP of 8.03, 21 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)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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 6628874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).