N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide

C44H55N3O8 — CID 6626665

About N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide (PubChem CID 6626665) has the molecular formula C44H55N3O8 and a molecular weight of 753.94 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide
• PubChem CID: 6626665
• Molecular Formula: C44H55N3O8
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.40
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC4CCCCO4)C[C@H](N(C)C(=O)c4ccc(C#N)cc4)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C44H55N3O8/c1-4-23-51-33-19-20-38-36(27-33)41-34(13-7-10-22-49)32(12-6-9-21-48)26-35-37(46-55-40-14-8-11-25-52-40)28-39(44(54-38,42(35)41)53-24-5-2)47(3)43(50)31-17-15-30(29-45)16-18-31/h4-5,15-20,26-27,32,34,39-42,48-49H,1-2,6-14,21-25,28H2,3H3/t32-,34+,39-,40?,41+,42+,44+/m0/s1
• InChIKey: AHHVPUBAMNEYJB-ZUEGGPEQSA-N
• XLogP: 7.06
• TPSA: 143.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide (CID 6626665) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC4CCCCO4)C[C@H](N(C)C(=O)c4ccc(C#N)cc4)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide?

The InChIKey is AHHVPUBAMNEYJB-ZUEGGPEQSA-N. The full InChI is InChI=1S/C44H55N3O8/c1-4-23-51-33-19-20-38-36(27-33)41-34(13-7-10-22-49)32(12-6-9-21-48)26-35-37(46-55-40-14-8-11-25-52-40)28-39(44(54-38,42(35)41)53-24-5-2)47(3)43(50)31-17-15-30(29-45)16-18-31/h4-5,15-20,26-27,32,34,39-42,48-49H,1-2,6-14,21-25,28H2,3H3/t32-,34+,39-,40?,41+,42+,44+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide?

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide has a molecular weight of 753.94 g/mol, XLogP of 7.06, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(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-10-yl]-4-cyano-N-methylbenzamide is sourced from PubChem (CID 6626665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).