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

C55H80N4O8 — CID 4304837

About [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 4304837) has the molecular formula C55H80N4O8 and a molecular weight of 925.26 g/mol. Its IUPAC name is [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 4304837
• Molecular Formula: C55H80N4O8
• Molecular Weight: 925.26 g/mol
• Exact Mass: 924.60
• IUPAC Name: [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(C)(C)C)CC1N(CCC)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C55H80N4O8/c1-7-10-11-12-13-14-15-16-17-20-31-57-53(63)65-43-29-30-48-46(37-43)50-44(24-19-22-34-61)42(23-18-21-33-60)36-45-47(58-67-54(4,5)6)38-49(55(66-48,51(45)50)64-35-9-3)59(32-8-2)52(62)41-27-25-40(39-56)26-28-41/h9,25-30,36-37,42,44,49-51,60-61H,3,7-8,10-24,31-35,38H2,1-2,4-6H3,(H,57,63)
• InChIKey: QRGZTJZUDAMONX-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 162.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.26
LogP ≤ 5	11.55
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 [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 4304837) is [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(C)(C)C)CC1N(CCC)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 QRGZTJZUDAMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N4O8/c1-7-10-11-12-13-14-15-16-17-20-31-57-53(63)65-43-29-30-48-46(37-43)50-44(24-19-22-34-61)42(23-18-21-33-60)36-45-47(58-67-54(4,5)6)38-49(55(66-48,51(45)50)64-35-9-3)59(32-8-2)52(62)41-27-25-40(39-56)26-28-41/h9,25-30,36-37,42,44,49-51,60-61H,3,7-8,10-24,31-35,38H2,1-2,4-6H3,(H,57,63).

What are the key properties of [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 925.26 g/mol, XLogP of 11.55, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 4304837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).