[10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C53H76N4O10 — CID 5196817

About [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5196817) has the molecular formula C53H76N4O10 and a molecular weight of 929.21 g/mol. Its IUPAC name is [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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: 5196817
• Molecular Formula: C53H76N4O10
• Molecular Weight: 929.21 g/mol
• Exact Mass: 928.56
• IUPAC Name: [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C53H76N4O10/c1-4-6-7-8-9-10-11-12-13-16-27-55-52(62)66-42-25-26-47-45(36-42)49-43(20-15-18-30-59)41(19-14-17-29-58)35-44-46(56-63-3)37-48(53(67-47,50(44)49)65-32-5-2)57(28-33-64-34-31-60)51(61)40-23-21-39(38-54)22-24-40/h5,21-26,35-36,41,43,48-50,58-60H,2,4,6-20,27-34,37H2,1,3H3,(H,55,62)
• InChIKey: VXVYMILKARLKNH-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 192.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.21
LogP ≤ 5	8.98
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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5196817) is [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 VXVYMILKARLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N4O10/c1-4-6-7-8-9-10-11-12-13-16-27-55-52(62)66-42-25-26-47-45(36-42)49-43(20-15-18-30-59)41(19-14-17-29-58)35-44-46(56-63-3)37-48(53(67-47,50(44)49)65-32-5-2)57(28-33-64-34-31-60)51(61)40-23-21-39(38-54)22-24-40/h5,21-26,35-36,41,43,48-50,58-60H,2,4,6-20,27-34,37H2,1,3H3,(H,55,62).

What are the key properties of [10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 929.21 g/mol, XLogP of 8.98, 31 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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5196817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).