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

C40H47N5O10 — CID 6626399

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

3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid (PubChem CID 6626399) has the molecular formula C40H47N5O10 and a molecular weight of 757.84 g/mol. Its IUPAC name is 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid
• PubChem CID: 6626399
• Molecular Formula: C40H47N5O10
• Molecular Weight: 757.84 g/mol
• Exact Mass: 757.33
• IUPAC Name: 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@H](n4nncc4C(=O)O)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C40H47N5O10/c1-3-19-52-29-15-16-35-32(22-29)37-30(10-6-8-18-47)27(9-5-7-17-46)21-31-33(42-54-25-26-11-13-28(14-12-26)45(50)51)23-36(44-34(39(48)49)24-41-43-44)40(55-35,38(31)37)53-20-4-2/h3-4,11-16,21-22,24,27,30,36-38,46-47H,1-2,5-10,17-20,23,25H2,(H,48,49)/t27-,30+,36-,37+,38+,40+/m0/s1
• InChIKey: VILYNSSITBHZOM-DSKBOQGGSA-N
• XLogP: 6.16
• TPSA: 200.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid (CID 6626399) is 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid.

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

The canonical SMILES for 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@H](n4nncc4C(=O)O)[C@@](OCC=C)(O2)[C@H]31.

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

The InChIKey is VILYNSSITBHZOM-DSKBOQGGSA-N. The full InChI is InChI=1S/C40H47N5O10/c1-3-19-52-29-15-16-35-32(22-29)37-30(10-6-8-18-47)27(9-5-7-17-46)21-31-33(42-54-25-26-11-13-28(14-12-26)45(50)51)23-36(44-34(39(48)49)24-41-43-44)40(55-35,38(31)37)53-20-4-2/h3-4,11-16,21-22,24,27,30,36-38,46-47H,1-2,5-10,17-20,23,25H2,(H,48,49)/t27-,30+,36-,37+,38+,40+/m0/s1.

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

3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid has a molecular weight of 757.84 g/mol, XLogP of 6.16, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 6626399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).