4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C40H55ClN4O7 — CID 6626424

About 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6626424) has the molecular formula C40H55ClN4O7 and a molecular weight of 739.35 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6626424
• Molecular Formula: C40H55ClN4O7
• Molecular Weight: 739.35 g/mol
• Exact Mass: 738.38
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC4CCCCO4)C[C@H](n4nncc4CCCCl)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C40H55ClN4O7/c1-3-21-48-30-16-17-35-33(25-30)38-31(14-6-9-20-47)28(12-5-8-19-46)24-32-34(43-52-37-15-7-10-23-49-37)26-36(40(51-35,39(32)38)50-22-4-2)45-29(13-11-18-41)27-42-44-45/h3-4,16-17,24-25,27-28,31,36-39,46-47H,1-2,5-15,18-23,26H2/t28-,31+,36-,37?,38+,39+,40+/m0/s1
• InChIKey: DIABRMYVTVNPMY-AMAHLBIISA-N
• XLogP: 7.05
• TPSA: 129.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.35
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6626424) is 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

What is the SMILES notation for 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The canonical SMILES for 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC4CCCCO4)C[C@H](n4nncc4CCCCl)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The InChIKey is DIABRMYVTVNPMY-AMAHLBIISA-N. The full InChI is InChI=1S/C40H55ClN4O7/c1-3-21-48-30-16-17-35-33(25-30)38-31(14-6-9-20-47)28(12-5-8-19-46)24-32-34(43-52-37-15-7-10-23-49-37)26-36(40(51-35,39(32)38)50-22-4-2)45-29(13-11-18-41)27-42-44-45/h3-4,16-17,24-25,27-28,31,36-39,46-47H,1-2,5-15,18-23,26H2/t28-,31+,36-,37?,38+,39+,40+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol has a molecular weight of 739.35 g/mol, XLogP of 7.05, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is sourced from PubChem (CID 6626424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).