2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C53H70N2O9 — CID 3308199

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

2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 3308199) has the molecular formula C53H70N2O9 and a molecular weight of 879.15 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 3308199
• Molecular Formula: C53H70N2O9
• Molecular Weight: 879.15 g/mol
• Exact Mass: 878.51
• IUPAC Name: 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)C(=O)OCC(C)(C)C)C32
• InChI: InChI=1S/C53H70N2O9/c1-6-28-55(51(58)60-36-52(3,4)5)47-35-45(54-64-48-21-13-16-32-59-48)43-33-39(19-11-14-29-56)42(20-12-15-30-57)49-44-34-41(26-27-46(44)63-53(47,50(43)49)61-31-7-2)62-40-24-22-38(23-25-40)37-17-9-8-10-18-37/h7-10,17-18,22-27,33-34,39,42,47-50,56-57H,2,6,11-16,19-21,28-32,35-36H2,1,3-5H3
• InChIKey: OLHUOOZRLBOMKB-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	11.20
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 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 3308199) is 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)C(=O)OCC(C)(C)C)C32.

What is the InChIKey of 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The InChIKey is OLHUOOZRLBOMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N2O9/c1-6-28-55(51(58)60-36-52(3,4)5)47-35-45(54-64-48-21-13-16-32-59-48)43-33-39(19-11-14-29-56)42(20-12-15-30-57)49-44-34-41(26-27-46(44)63-53(47,50(43)49)61-31-7-2)62-40-24-22-38(23-25-40)37-17-9-8-10-18-37/h7-10,17-18,22-27,33-34,39,42,47-50,56-57H,2,6,11-16,19-21,28-32,35-36H2,1,3-5H3.

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

2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 879.15 g/mol, XLogP of 11.20, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 3308199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).