2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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

C52H62N2O9 — CID 4206714

About 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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

2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 4206714) has the molecular formula C52H62N2O9 and a molecular weight of 859.07 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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: 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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: 4206714
• Molecular Formula: C52H62N2O9
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.45
• IUPAC Name: 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(Cc4cccc5ccccc45)C(=O)OCCOCc4ccccc4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C52H62N2O9/c1-4-28-60-41-24-25-47-45(33-41)49-43(23-12-14-27-56)39(19-11-13-26-55)32-44-46(53-58-3)34-48(52(63-47,50(44)49)62-29-5-2)54(35-40-21-15-20-38-18-9-10-22-42(38)40)51(57)61-31-30-59-36-37-16-7-6-8-17-37/h4-10,15-18,20-22,24-25,32-33,39,43,48-50,55-56H,1-2,11-14,19,23,26-31,34-36H2,3H3
• InChIKey: MTGHOIZNOCKYON-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 4206714) is 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(Cc4cccc5ccccc45)C(=O)OCCOCc4ccccc4)C(OCC=C)(O2)C31.

What is the InChIKey of 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 MTGHOIZNOCKYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N2O9/c1-4-28-60-41-24-25-47-45(33-41)49-43(23-12-14-27-56)39(19-11-13-26-55)32-44-46(53-58-3)34-48(52(63-47,50(44)49)62-29-5-2)54(35-40-21-15-20-38-18-9-10-22-42(38)40)51(57)61-31-30-59-36-37-16-7-6-8-17-37/h4-10,15-18,20-22,24-25,32-33,39,43,48-50,55-56H,1-2,11-14,19,23,26-31,34-36H2,3H3.

What are the key properties of 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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?

2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 859.07 g/mol, XLogP of 9.52, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(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 4206714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).