dodecyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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

C48H76N2O8 — CID 6626450

About dodecyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 6626450) has the molecular formula C48H76N2O8 and a molecular weight of 809.14 g/mol. Its IUPAC name is dodecyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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: 6626450
• Molecular Formula: C48H76N2O8
• Molecular Weight: 809.14 g/mol
• Exact Mass: 808.56
• IUPAC Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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(=NOCC)C[C@H](N(CCC)C(=O)OCCCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C48H76N2O8/c1-6-11-12-13-14-15-16-17-18-23-33-55-47(53)50(28-7-2)44-36-42(49-57-10-5)40-34-37(24-19-21-29-51)39(25-20-22-30-52)45-41-35-38(54-31-8-3)26-27-43(41)58-48(44,46(40)45)56-32-9-4/h8-9,26-27,34-35,37,39,44-46,51-52H,3-4,6-7,10-25,28-33,36H2,1-2,5H3/t37-,39+,44-,45+,46+,48+/m0/s1
• InChIKey: KSLMKLQXTLTYGS-PUMJTGCZSA-N
• XLogP: 10.67
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.14
LogP ≤ 5	10.67
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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 6626450) is dodecyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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(=NOCC)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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 KSLMKLQXTLTYGS-PUMJTGCZSA-N. The full InChI is InChI=1S/C48H76N2O8/c1-6-11-12-13-14-15-16-17-18-23-33-55-47(53)50(28-7-2)44-36-42(49-57-10-5)40-34-37(24-19-21-29-51)39(25-20-22-30-52)45-41-35-38(54-31-8-3)26-27-43(41)58-48(44,46(40)45)56-32-9-4/h8-9,26-27,34-35,37,39,44-46,51-52H,3-4,6-7,10-25,28-33,36H2,1-2,5H3/t37-,39+,44-,45+,46+,48+/m0/s1.

What are the key properties of dodecyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 809.14 g/mol, XLogP of 10.67, 30 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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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 6626450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).