benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

C45H54N2O9 — CID 6628798

About benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 6628798) has the molecular formula C45H54N2O9 and a molecular weight of 766.93 g/mol. Its IUPAC name is benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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: benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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: 6628798
• Molecular Formula: C45H54N2O9
• Molecular Weight: 766.93 g/mol
• Exact Mass: 766.38
• IUPAC Name: benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)OCc1ccccc1)[C@H]32
• InChI: InChI=1S/C45H54N2O9/c1-4-24-53-45-41(47(3)44(51)52-30-31-14-7-6-8-15-31)28-39(46-54-5-2)37-26-33(17-9-11-22-48)36(19-10-12-23-49)42(43(37)45)38-27-35(20-21-40(38)56-45)55-34-18-13-16-32(25-34)29-50/h4,6-8,13-16,18,20-21,25-27,29,33,36,41-43,48-49H,1,5,9-12,17,19,22-24,28,30H2,2-3H3/t33-,36+,41-,42+,43+,45+/m0/s1
• InChIKey: RUFJWHBUPQJALA-INKHDCMHSA-N
• XLogP: 8.21
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.93
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 6628798) is benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)OCc1ccccc1)[C@H]32.

What is the InChIKey of benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 RUFJWHBUPQJALA-INKHDCMHSA-N. The full InChI is InChI=1S/C45H54N2O9/c1-4-24-53-45-41(47(3)44(51)52-30-31-14-7-6-8-15-31)28-39(46-54-5-2)37-26-33(17-9-11-22-48)36(19-10-12-23-49)42(43(37)45)38-27-35(20-21-40(38)56-45)55-34-18-13-16-32(25-34)29-50/h4,6-8,13-16,18,20-21,25-27,29,33,36,41-43,48-49H,1,5,9-12,17,19,22-24,28,30H2,2-3H3/t33-,36+,41-,42+,43+,45+/m0/s1.

What are the key properties of benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 766.93 g/mol, XLogP of 8.21, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-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 6628798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).