4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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

C43H54N4O7 — CID 6626421

About 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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 6626421) has the molecular formula C43H54N4O7 and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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: 6626421
• Molecular Formula: C43H54N4O7
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.40
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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](n4nncc4-c4ccccc4)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C43H54N4O7/c1-3-23-50-32-19-20-38-35(27-32)41-33(17-9-12-22-49)31(16-8-11-21-48)26-34-36(45-54-40-18-10-13-25-51-40)28-39(43(53-38,42(34)41)52-24-4-2)47-37(29-44-46-47)30-14-6-5-7-15-30/h3-7,14-15,19-20,26-27,29,31,33,39-42,48-49H,1-2,8-13,16-18,21-25,28H2/t31-,33+,39-,40?,41+,42+,43+/m0/s1
• InChIKey: QOWQPZAJTGRCQE-DJJSTQFCSA-N
• XLogP: 7.54
• TPSA: 129.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	7.54
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': '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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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 6626421) is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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](n4nncc4-c4ccccc4)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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 QOWQPZAJTGRCQE-DJJSTQFCSA-N. The full InChI is InChI=1S/C43H54N4O7/c1-3-23-50-32-19-20-38-35(27-32)41-33(17-9-12-22-49)31(16-8-11-21-48)26-34-36(45-54-40-18-10-13-25-51-40)28-39(43(53-38,42(34)41)52-24-4-2)47-37(29-44-46-47)30-14-6-5-7-15-30/h3-7,14-15,19-20,26-27,29,31,33,39-42,48-49H,1-2,8-13,16-18,21-25,28H2/t31-,33+,39-,40?,41+,42+,43+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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 738.93 g/mol, XLogP of 7.54, 18 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)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-(5-phenyltriazol-1-yl)-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 6626421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).