methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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

C44H55N3O8 — CID 6629811

About methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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

methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 6629811) has the molecular formula C44H55N3O8 and a molecular weight of 753.94 g/mol. Its IUPAC name is methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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: methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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: 6629811
• Molecular Formula: C44H55N3O8
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.40
• IUPAC Name: methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(C)C(=O)OC)[C@H]32
• InChI: InChI=1S/C44H55N3O8/c1-5-24-53-44-40(47(3)43(50)51-4)27-38(46-54-28-31-15-7-6-8-16-31)36-25-32(17-9-11-22-48)35(19-10-12-23-49)41(42(36)44)37-26-34(20-21-39(37)55-44)52-29-33-18-13-14-30(2)45-33/h5-8,13-16,18,20-21,25-26,32,35,40-42,48-49H,1,9-12,17,19,22-24,27-29H2,2-4H3/t32-,35+,40-,41+,42+,44+/m0/s1
• InChIKey: JBWSEIALNSWPFO-YDCXQJMSSA-N
• XLogP: 7.50
• TPSA: 132.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	7.50
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 methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 6629811) is methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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=CCO[C@@]12Oc3ccc(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(C)C(=O)OC)[C@H]32.

What is the InChIKey of methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 JBWSEIALNSWPFO-YDCXQJMSSA-N. The full InChI is InChI=1S/C44H55N3O8/c1-5-24-53-44-40(47(3)43(50)51-4)27-38(46-54-28-31-15-7-6-8-16-31)36-25-32(17-9-11-22-48)35(19-10-12-23-49)41(42(36)44)37-26-34(20-21-39(37)55-44)52-29-33-18-13-14-30(2)45-33/h5-8,13-16,18,20-21,25-26,32,35,40-42,48-49H,1,9-12,17,19,22-24,27-29H2,2-4H3/t32-,35+,40-,41+,42+,44+/m0/s1.

What are the key properties of methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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?

methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 753.94 g/mol, XLogP of 7.50, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-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 6629811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).