methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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

C50H59N3O11 — CID 4689230

About methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 4689230) has the molecular formula C50H59N3O11 and a molecular weight of 878.03 g/mol. Its IUPAC name is methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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: 4689230
• Molecular Formula: C50H59N3O11
• Molecular Weight: 878.03 g/mol
• Exact Mass: 877.41
• IUPAC Name: methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)OC)C32
• InChI: InChI=1S/C50H59N3O11/c1-6-26-62-50-45(53(49(57)60-4)31-34-17-13-16-32-14-7-8-18-37(32)34)30-42(52-61-5)39-27-33(15-9-11-24-54)38(19-10-12-25-55)46(47(39)50)40-28-36(21-23-43(40)64-50)63-48(56)51-41-22-20-35(58-2)29-44(41)59-3/h6-8,13-14,16-18,20-23,27-29,33,38,45-47,54-55H,1,9-12,15,19,24-26,30-31H2,2-5H3,(H,51,56)
• InChIKey: NXIIXZYJQFGZMF-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.03
LogP ≤ 5	9.00
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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 4689230) is methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)OC)C32.

What is the InChIKey of methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 NXIIXZYJQFGZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N3O11/c1-6-26-62-50-45(53(49(57)60-4)31-34-17-13-16-32-14-7-8-18-37(32)34)30-42(52-61-5)39-27-33(15-9-11-24-54)38(19-10-12-25-55)46(47(39)50)40-28-36(21-23-43(40)64-50)63-48(56)51-41-22-20-35(58-2)29-44(41)59-3/h6-8,13-14,16-18,20-23,27-29,33,38,45-47,54-55H,1,9-12,15,19,24-26,30-31H2,2-5H3,(H,51,56).

What are the key properties of methyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 878.03 g/mol, XLogP of 9.00, 19 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]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 4689230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).