[10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C52H58N4O10 — CID 4004700

About [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 4004700) has the molecular formula C52H58N4O10 and a molecular weight of 899.05 g/mol. Its IUPAC name is [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 4004700
• Molecular Formula: C52H58N4O10
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.42
• IUPAC Name: [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C52H58N4O10/c1-5-27-63-52-47(56(2)50(59)36-19-17-34(32-53)18-20-36)31-44(55-64-33-35-13-7-6-8-14-35)41-28-37(15-9-11-25-57)40(16-10-12-26-58)48(49(41)52)42-29-39(22-24-45(42)66-52)65-51(60)54-43-23-21-38(61-3)30-46(43)62-4/h5-8,13-14,17-24,28-30,37,40,47-49,57-58H,1,9-12,15-16,25-27,31,33H2,2-4H3,(H,54,60)
• InChIKey: LPQSTILRXYTJMQ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 181.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
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)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 4004700) is [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is LPQSTILRXYTJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O10/c1-5-27-63-52-47(56(2)50(59)36-19-17-34(32-53)18-20-36)31-44(55-64-33-35-13-7-6-8-14-35)41-28-37(15-9-11-25-57)40(16-10-12-26-58)48(49(41)52)42-29-39(22-24-45(42)66-52)65-51(60)54-43-23-21-38(61-3)30-46(43)62-4/h5-8,13-14,17-24,28-30,37,40,47-49,57-58H,1,9-12,15-16,25-27,31,33H2,2-4H3,(H,54,60).

What are the key properties of [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 899.05 g/mol, XLogP of 8.79, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[(4-cyanobenzoyl)-methylamino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 4004700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).