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

C51H77N3O7 — CID 6629406

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide (PubChem CID 6629406) has the molecular formula C51H77N3O7 and a molecular weight of 844.19 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide
• PubChem CID: 6629406
• Molecular Formula: C51H77N3O7
• Molecular Weight: 844.19 g/mol
• Exact Mass: 843.58
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)CCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C51H77N3O7/c1-8-10-11-12-13-14-15-16-17-27-47(57)54(7)46-35-44(53-61-50(4,5)6)42-33-38(24-18-20-30-55)41(26-19-21-31-56)48-43-34-40(58-36-39-25-22-23-37(3)52-39)28-29-45(43)60-51(46,49(42)48)59-32-9-2/h9,22-23,25,28-29,33-34,38,41,46,48-49,55-56H,2,8,10-21,24,26-27,30-32,35-36H2,1,3-7H3/t38-,41+,46-,48+,49+,51+/m0/s1
• InChIKey: DPMBOASNCJEZKP-FYCOCRTNSA-N
• XLogP: 10.78
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.19
LogP ≤ 5	10.78
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 N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide (CID 6629406) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide is C=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)CCCCCCCCCCC)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide?

The InChIKey is DPMBOASNCJEZKP-FYCOCRTNSA-N. The full InChI is InChI=1S/C51H77N3O7/c1-8-10-11-12-13-14-15-16-17-27-47(57)54(7)46-35-44(53-61-50(4,5)6)42-33-38(24-18-20-30-55)41(26-19-21-31-56)48-43-34-40(58-36-39-25-22-23-37(3)52-39)28-29-45(43)60-51(46,49(42)48)59-32-9-2/h9,22-23,25,28-29,33-34,38,41,46,48-49,55-56H,2,8,10-21,24,26-27,30-32,35-36H2,1,3-7H3/t38-,41+,46-,48+,49+,51+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide?

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide has a molecular weight of 844.19 g/mol, XLogP of 10.78, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide is sourced from PubChem (CID 6629406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).