but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

C47H55N3O11 — CID 6630416

About but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (PubChem CID 6630416) has the molecular formula C47H55N3O11 and a molecular weight of 837.97 g/mol. Its IUPAC name is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• PubChem CID: 6630416
• Molecular Formula: C47H55N3O11
• Molecular Weight: 837.97 g/mol
• Exact Mass: 837.38
• IUPAC Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• SMILES: C=CCCOC(=O)N(C)[C@H]1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5cccc(C=O)c5)ccc4O[C@@]1(OCC=C)[C@H]23
• InChI: InChI=1S/C47H55N3O11/c1-4-6-25-57-46(54)49(3)43-29-41(48-59-31-32-16-18-35(19-17-32)50(55)56)39-27-34(13-7-9-22-51)38(15-8-10-23-52)44-40-28-37(60-36-14-11-12-33(26-36)30-53)20-21-42(40)61-47(43,45(39)44)58-24-5-2/h4-5,11-12,14,16-21,26-28,30,34,38,43-45,51-52H,1-2,6-10,13,15,22-25,29,31H2,3H3/t34-,38+,43-,44+,45+,47+/m0/s1
• InChIKey: MNERLJVJLZXCNX-BBYMQFAASA-N
• XLogP: 8.68
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.97
LogP ≤ 5	8.68
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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The IUPAC name of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (CID 6630416) is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

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

The canonical SMILES for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is C=CCCOC(=O)N(C)[C@H]1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5cccc(C=O)c5)ccc4O[C@@]1(OCC=C)[C@H]23.

What is the InChIKey of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The InChIKey is MNERLJVJLZXCNX-BBYMQFAASA-N. The full InChI is InChI=1S/C47H55N3O11/c1-4-6-25-57-46(54)49(3)43-29-41(48-59-31-32-16-18-35(19-17-32)50(55)56)39-27-34(13-7-9-22-51)38(15-8-10-23-52)44-40-28-37(60-36-14-11-12-33(26-36)30-53)20-21-42(40)61-47(43,45(39)44)58-24-5-2/h4-5,11-12,14,16-21,26-28,30,34,38,43-45,51-52H,1-2,6-10,13,15,22-25,29,31H2,3H3/t34-,38+,43-,44+,45+,47+/m0/s1.

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

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate has a molecular weight of 837.97 g/mol, XLogP of 8.68, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is sourced from PubChem (CID 6630416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).