ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate

C56H79N3O9 — CID 3937301

About ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate

ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 3937301) has the molecular formula C56H79N3O9 and a molecular weight of 938.26 g/mol. Its IUPAC name is ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 3937301
• Molecular Formula: C56H79N3O9
• Molecular Weight: 938.26 g/mol
• Exact Mass: 937.58
• IUPAC Name: ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)OCC)C32
• InChI: InChI=1S/C56H79N3O9/c1-5-9-10-11-12-13-14-15-16-21-33-57-54(62)67-44-31-32-50-48(38-44)52-46(30-20-23-35-61)42(26-19-22-34-60)37-47-49(58-66-8-4)39-51(56(68-50,53(47)52)65-36-6-2)59(55(63)64-7-3)40-43-28-24-27-41-25-17-18-29-45(41)43/h6,17-18,24-25,27-29,31-32,37-38,42,46,51-53,60-61H,2,5,7-16,19-23,26,30,33-36,39-40H2,1,3-4H3,(H,57,62)
• InChIKey: NJMWORGUCCBXQS-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.26
LogP ≤ 5	12.16
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 ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate (CID 3937301) is ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is NJMWORGUCCBXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H79N3O9/c1-5-9-10-11-12-13-14-15-16-21-33-57-54(62)67-44-31-32-50-48(38-44)52-46(30-20-23-35-61)42(26-19-22-34-60)37-47-49(58-66-8-4)39-51(56(68-50,53(47)52)65-36-6-2)59(55(63)64-7-3)40-43-28-24-27-41-25-17-18-29-45(41)43/h6,17-18,24-25,27-29,31-32,37-38,42,46,51-53,60-61H,2,5,7-16,19-23,26,30,33-36,39-40H2,1,3-4H3,(H,57,62).

What are the key properties of ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate?

ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 938.26 g/mol, XLogP of 12.16, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 3937301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).