benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C40H54N2O8 — CID 4275334

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

benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 4275334) has the molecular formula C40H54N2O8 and a molecular weight of 690.88 g/mol. Its IUPAC name is benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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: benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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: 4275334
• Molecular Formula: C40H54N2O8
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.39
• IUPAC Name: benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCc1ccccc1)C32
• InChI: InChI=1S/C40H54N2O8/c1-4-20-42(39(46)47-27-28-14-8-7-9-15-28)36-26-34(41-49-6-3)32-24-29(16-10-12-21-43)31(17-11-13-22-44)37-33-25-30(45)18-19-35(33)50-40(36,38(32)37)48-23-5-2/h5,7-9,14-15,18-19,24-25,29,31,36-38,43-45H,2,4,6,10-13,16-17,20-23,26-27H2,1,3H3
• InChIKey: FAWLRGPVJSJMJQ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
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 benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 4275334) is benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCc1ccccc1)C32.

What is the InChIKey of benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 FAWLRGPVJSJMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O8/c1-4-20-42(39(46)47-27-28-14-8-7-9-15-28)36-26-34(41-49-6-3)32-24-29(16-10-12-21-43)31(17-11-13-22-44)37-33-25-30(45)18-19-35(33)50-40(36,38(32)37)48-23-5-2/h5,7-9,14-15,18-19,24-25,29,31,36-38,43-45H,2,4,6,10-13,16-17,20-23,26-27H2,1,3H3.

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

benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 690.88 g/mol, XLogP of 7.09, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[12-ethoxyimino-4-hydroxy-15,16-bis(4-hydroxybutyl)-9-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 4275334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).