2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C48H69N3O9 — CID 6630770

About 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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 6630770) has the molecular formula C48H69N3O9 and a molecular weight of 832.09 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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: 6630770
• Molecular Formula: C48H69N3O9
• Molecular Weight: 832.09 g/mol
• Exact Mass: 831.50
• IUPAC Name: 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)C(=O)OCC(C)(C)C)[C@H]32
• InChI: InChI=1S/C48H69N3O9/c1-7-23-51(46(54)57-32-47(4,5)6)42-30-40(50-60-43-20-11-14-27-55-43)38-28-34(17-9-12-24-52)37(19-10-13-25-53)44-39-29-36(56-31-35-18-15-16-33(3)49-35)21-22-41(39)59-48(42,45(38)44)58-26-8-2/h8,15-16,18,21-22,28-29,34,37,42-45,52-53H,2,7,9-14,17,19-20,23-27,30-32H2,1,3-6H3/t34-,37+,42-,43?,44+,45+,48+/m0/s1
• InChIKey: KVPBYTYVSUVLAH-XGDHEQGQSA-N
• XLogP: 9.02
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.09
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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 6630770) is 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)C(=O)OCC(C)(C)C)[C@H]32.

What is the InChIKey of 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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 KVPBYTYVSUVLAH-XGDHEQGQSA-N. The full InChI is InChI=1S/C48H69N3O9/c1-7-23-51(46(54)57-32-47(4,5)6)42-30-40(50-60-43-20-11-14-27-55-43)38-28-34(17-9-12-24-52)37(19-10-13-25-53)44-39-29-36(56-31-35-18-15-16-33(3)49-35)21-22-41(39)59-48(42,45(38)44)58-26-8-2/h8,15-16,18,21-22,28-29,34,37,42-45,52-53H,2,7,9-14,17,19-20,23-27,30-32H2,1,3-6H3/t34-,37+,42-,43?,44+,45+,48+/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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 832.09 g/mol, XLogP of 9.02, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-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 6630770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).