[10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate

C54H78N4O10 — CID 4298141

About [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate

[10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate (PubChem CID 4298141) has the molecular formula C54H78N4O10 and a molecular weight of 943.24 g/mol. Its IUPAC name is [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate
• PubChem CID: 4298141
• Molecular Formula: C54H78N4O10
• Molecular Weight: 943.24 g/mol
• Exact Mass: 942.57
• IUPAC Name: [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C54H78N4O10/c1-4-7-8-9-10-11-12-13-14-17-28-56-53(63)67-43-26-27-48-46(37-43)50-44(21-16-19-31-60)42(20-15-18-30-59)36-45-47(57-66-6-3)38-49(54(68-48,51(45)50)65-33-5-2)58(29-34-64-35-32-61)52(62)41-24-22-40(39-55)23-25-41/h5,22-27,36-37,42,44,49-51,59-61H,2,4,6-21,28-35,38H2,1,3H3,(H,56,63)
• InChIKey: MMDFKOLQFZXOCX-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 192.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.24
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

The IUPAC name of [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate (CID 4298141) is [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

The canonical SMILES for [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

The InChIKey is MMDFKOLQFZXOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N4O10/c1-4-7-8-9-10-11-12-13-14-17-28-56-53(63)67-43-26-27-48-46(37-43)50-44(21-16-19-31-60)42(20-15-18-30-59)36-45-47(57-66-6-3)38-49(54(68-48,51(45)50)65-33-5-2)58(29-34-64-35-32-61)52(62)41-24-22-40(39-55)23-25-41/h5,22-27,36-37,42,44,49-51,59-61H,2,4,6-21,28-35,38H2,1,3H3,(H,56,63).

What are the key properties of [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate?

[10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate has a molecular weight of 943.24 g/mol, XLogP of 9.37, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-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-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 4298141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).