2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

C51H62N2O8 — CID 3910609

About 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 3910609) has the molecular formula C51H62N2O8 and a molecular weight of 831.06 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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: 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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: 3910609
• Molecular Formula: C51H62N2O8
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.45
• IUPAC Name: 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)OCC(C)(C)C)C32
• InChI: InChI=1S/C51H62N2O8/c1-6-28-58-51-46(53(5)49(56)57-34-50(2,3)4)32-44(52-59-33-35-16-8-7-9-17-35)42-30-38(20-12-14-26-54)41(21-13-15-27-55)47(48(42)51)43-31-40(24-25-45(43)61-51)60-39-23-22-36-18-10-11-19-37(36)29-39/h6-11,16-19,22-25,29-31,38,41,46-48,54-55H,1,12-15,20-21,26-28,32-34H2,2-5H3
• InChIKey: QDBXDNJXSVSVQF-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 3910609) is 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)OCC(C)(C)C)C32.

What is the InChIKey of 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 QDBXDNJXSVSVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N2O8/c1-6-28-58-51-46(53(5)49(56)57-34-50(2,3)4)32-44(52-59-33-35-16-8-7-9-17-35)42-30-38(20-12-14-26-54)41(21-13-15-27-55)47(48(42)51)43-31-40(24-25-45(43)61-51)60-39-23-22-36-18-10-11-19-37(36)29-39/h6-11,16-19,22-25,29-31,38,41,46-48,54-55H,1,12-15,20-21,26-28,32-34H2,2-5H3.

What are the key properties of 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 831.06 g/mol, XLogP of 10.58, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-phenylmethoxyimino-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 3910609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).