[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate

C56H64N4O12 — CID 4022567

About [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate

[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate (PubChem CID 4022567) has the molecular formula C56H64N4O12 and a molecular weight of 985.14 g/mol. Its IUPAC name is [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 4022567
• Molecular Formula: C56H64N4O12
• Molecular Weight: 985.14 g/mol
• Exact Mass: 984.45
• IUPAC Name: [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C56H64N4O12/c1-7-26-69-56-50(60(53(63)37-17-14-35(32-57)15-18-37)33-36-16-22-47-49(27-36)68-34-67-47)31-45(59-72-55(2,3)4)42-28-38(12-8-10-24-61)41(13-9-11-25-62)51(52(42)56)43-29-40(20-23-46(43)71-56)70-54(64)58-44-21-19-39(65-5)30-48(44)66-6/h7,14-23,27-30,38,41,50-52,61-62H,1,8-13,24-26,31,33-34H2,2-6H3,(H,58,64)
• InChIKey: HSESMUSKNZHGBQ-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 199.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.14
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate (CID 4022567) is [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is HSESMUSKNZHGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N4O12/c1-7-26-69-56-50(60(53(63)37-17-14-35(32-57)15-18-37)33-36-16-22-47-49(27-36)68-34-67-47)31-45(59-72-55(2,3)4)42-28-38(12-8-10-24-61)41(13-9-11-25-62)51(52(42)56)43-29-40(20-23-46(43)71-56)70-54(64)58-44-21-19-39(65-5)30-48(44)66-6/h7,14-23,27-30,38,41,50-52,61-62H,1,8-13,24-26,31,33-34H2,2-6H3,(H,58,64).

What are the key properties of [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate?

[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 985.14 g/mol, XLogP of 9.69, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-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-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 4022567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).