dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C53H78N2O8 — CID 6626543

About dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 6626543) has the molecular formula C53H78N2O8 and a molecular weight of 871.21 g/mol. Its IUPAC name is dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 6626543
• Molecular Formula: C53H78N2O8
• Molecular Weight: 871.21 g/mol
• Exact Mass: 870.58
• IUPAC Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccccc4)C[C@H](N(CCC)C(=O)OCCCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C53H78N2O8/c1-5-9-10-11-12-13-14-15-16-24-36-60-52(58)55(31-6-2)49-39-47(54-62-40-41-25-18-17-19-26-41)45-37-42(27-20-22-32-56)44(28-21-23-33-57)50-46-38-43(59-34-7-3)29-30-48(46)63-53(49,51(45)50)61-35-8-4/h7-8,17-19,25-26,29-30,37-38,42,44,49-51,56-57H,3-6,9-16,20-24,27-28,31-36,39-40H2,1-2H3/t42-,44+,49-,50+,51+,53+/m0/s1
• InChIKey: KFYCCGRERFCFBS-AHLYFLCQSA-N
• XLogP: 11.85
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.21
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 6626543) is dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

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

The canonical SMILES for dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccccc4)C[C@H](N(CCC)C(=O)OCCCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31.

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

The InChIKey is KFYCCGRERFCFBS-AHLYFLCQSA-N. The full InChI is InChI=1S/C53H78N2O8/c1-5-9-10-11-12-13-14-15-16-24-36-60-52(58)55(31-6-2)49-39-47(54-62-40-41-25-18-17-19-26-41)45-37-42(27-20-22-32-56)44(28-21-23-33-57)50-46-38-43(59-34-7-3)29-30-48(46)63-53(49,51(45)50)61-35-8-4/h7-8,17-19,25-26,29-30,37-38,42,44,49-51,56-57H,3-6,9-16,20-24,27-28,31-36,39-40H2,1-2H3/t42-,44+,49-,50+,51+,53+/m0/s1.

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

dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 871.21 g/mol, XLogP of 11.85, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 6626543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).