dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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

C48H77N3O9 — CID 3450983

About dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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

dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 3450983) has the molecular formula C48H77N3O9 and a molecular weight of 840.16 g/mol. Its IUPAC name is dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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: dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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: 3450983
• Molecular Formula: C48H77N3O9
• Molecular Weight: 840.16 g/mol
• Exact Mass: 839.57
• IUPAC Name: dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C48H77N3O9/c1-6-11-12-13-14-15-16-17-18-23-32-56-47(55)51(28-7-2)43-35-41(50-58-10-5)39-33-36(24-19-21-29-52)38(25-20-22-30-53)44-40-34-37(59-46(54)49-9-4)26-27-42(40)60-48(43,45(39)44)57-31-8-3/h8,26-27,33-34,36,38,43-45,52-53H,3,6-7,9-25,28-32,35H2,1-2,4-5H3,(H,49,54)
• InChIKey: LPFMQQLIEHNLFT-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.16
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
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 dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 3450983) is dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 LPFMQQLIEHNLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77N3O9/c1-6-11-12-13-14-15-16-17-18-23-32-56-47(55)51(28-7-2)43-35-41(50-58-10-5)39-33-36(24-19-21-29-52)38(25-20-22-30-53)44-40-34-37(59-46(54)49-9-4)26-27-42(40)60-48(43,45(39)44)57-31-8-3/h8,26-27,33-34,36,38,43-45,52-53H,3,6-7,9-25,28-32,35H2,1-2,4-5H3,(H,49,54).

What are the key properties of dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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?

dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 840.16 g/mol, XLogP of 10.22, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[12-ethoxyimino-4-(ethylcarbamoyloxy)-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 3450983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).