methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate

C41H55N3O11 — CID 3987115

About methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate

methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate (PubChem CID 3987115) has the molecular formula C41H55N3O11 and a molecular weight of 765.90 g/mol. Its IUPAC name is methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate
• PubChem CID: 3987115
• Molecular Formula: C41H55N3O11
• Molecular Weight: 765.90 g/mol
• Exact Mass: 765.38
• IUPAC Name: methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)OC)C32
• InChI: InChI=1S/C41H55N3O11/c1-7-21-52-41-36(44(3)40(48)51-6)25-33(43-53-8-2)30-22-26(13-9-11-19-45)29(14-10-12-20-46)37(38(30)41)31-23-28(16-18-34(31)55-41)54-39(47)42-32-17-15-27(49-4)24-35(32)50-5/h7,15-18,22-24,26,29,36-38,45-46H,1,8-14,19-21,25H2,2-6H3,(H,42,47)
• InChIKey: QJNGFMMRVHAFQS-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.90
LogP ≤ 5	6.67
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 methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate (CID 3987115) is methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)OC)C32.

What is the InChIKey of methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate?

The InChIKey is QJNGFMMRVHAFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O11/c1-7-21-52-41-36(44(3)40(48)51-6)25-33(43-53-8-2)30-22-26(13-9-11-19-45)29(14-10-12-20-46)37(38(30)41)31-23-28(16-18-34(31)55-41)54-39(47)42-32-17-15-27(49-4)24-35(32)50-5/h7,15-18,22-24,26,29,36-38,45-46H,1,8-14,19-21,25H2,2-6H3,(H,42,47).

What are the key properties of methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate?

methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate has a molecular weight of 765.90 g/mol, XLogP of 6.67, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-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-10-yl]-N-methylcarbamate is sourced from PubChem (CID 3987115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).