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-(naphthalen-1-ylmethyl)carbamate

C51H61N3O11 — CID 4649940

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-(naphthalen-1-ylmethyl)carbamate

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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 4649940) has the molecular formula C51H61N3O11 and a molecular weight of 892.06 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-(naphthalen-1-ylmethyl)carbamate.

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-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 4649940
• Molecular Formula: C51H61N3O11
• Molecular Weight: 892.06 g/mol
• Exact Mass: 891.43
• 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-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)OC)C32
• InChI: InChI=1S/C51H61N3O11/c1-6-27-62-51-46(54(50(58)61-5)32-35-18-14-17-33-15-8-9-19-38(33)35)31-43(53-63-7-2)40-28-34(16-10-12-25-55)39(20-11-13-26-56)47(48(40)51)41-29-37(22-24-44(41)65-51)64-49(57)52-42-23-21-36(59-3)30-45(42)60-4/h6,8-9,14-15,17-19,21-24,28-30,34,39,46-48,55-56H,1,7,10-13,16,20,25-27,31-32H2,2-5H3,(H,52,57)
• InChIKey: IWLPVNSKZVIDDZ-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.06
LogP ≤ 5	9.39
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-(naphthalen-1-ylmethyl)carbamate?

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-(naphthalen-1-ylmethyl)carbamate (CID 4649940) 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-(naphthalen-1-ylmethyl)carbamate.

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-(naphthalen-1-ylmethyl)carbamate?

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-(naphthalen-1-ylmethyl)carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)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-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is IWLPVNSKZVIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N3O11/c1-6-27-62-51-46(54(50(58)61-5)32-35-18-14-17-33-15-8-9-19-38(33)35)31-43(53-63-7-2)40-28-34(16-10-12-25-55)39(20-11-13-26-56)47(48(40)51)41-29-37(22-24-44(41)65-51)64-49(57)52-42-23-21-36(59-3)30-45(42)60-4/h6,8-9,14-15,17-19,21-24,28-30,34,39,46-48,55-56H,1,7,10-13,16,20,25-27,31-32H2,2-5H3,(H,52,57).

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-(naphthalen-1-ylmethyl)carbamate?

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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 892.06 g/mol, XLogP of 9.39, 20 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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 4649940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).