ethyl 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-propylcarbamate

C42H56N2O9 — CID 6628408

About ethyl 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-propylcarbamate

ethyl 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-propylcarbamate (PubChem CID 6628408) has the molecular formula C42H56N2O9 and a molecular weight of 732.92 g/mol. Its IUPAC name is ethyl 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-propylcarbamate.

Molecular Properties

• Compound Name: ethyl 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-propylcarbamate
• PubChem CID: 6628408
• Molecular Formula: C42H56N2O9
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.40
• IUPAC Name: ethyl 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-propylcarbamate
• 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(CCC)C(=O)OCC)[C@H]32
• InChI: InChI=1S/C42H56N2O9/c1-5-20-44(41(48)49-7-3)38-27-36(43-51-8-4)34-25-30(15-9-11-21-45)33(17-10-12-22-46)39-35-26-32(52-31-16-13-14-29(24-31)28-47)18-19-37(35)53-42(38,40(34)39)50-23-6-2/h6,13-14,16,18-19,24-26,28,30,33,38-40,45-46H,2,5,7-12,15,17,20-23,27H2,1,3-4H3/t30-,33+,38-,39+,40+,42+/m0/s1
• InChIKey: CBJSKRGPPCFVTG-CSDBNENQSA-N
• XLogP: 7.81
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	7.81
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 ethyl 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-propylcarbamate?

The IUPAC name of ethyl 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-propylcarbamate (CID 6628408) is ethyl 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-propylcarbamate.

What is the SMILES notation for ethyl 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-propylcarbamate?

The canonical SMILES for ethyl 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-propylcarbamate 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(CCC)C(=O)OCC)[C@H]32.

What is the InChIKey of ethyl 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-propylcarbamate?

The InChIKey is CBJSKRGPPCFVTG-CSDBNENQSA-N. The full InChI is InChI=1S/C42H56N2O9/c1-5-20-44(41(48)49-7-3)38-27-36(43-51-8-4)34-25-30(15-9-11-21-45)33(17-10-12-22-46)39-35-26-32(52-31-16-13-14-29(24-31)28-47)18-19-37(35)53-42(38,40(34)39)50-23-6-2/h6,13-14,16,18-19,24-26,28,30,33,38-40,45-46H,2,5,7-12,15,17,20-23,27H2,1,3-4H3/t30-,33+,38-,39+,40+,42+/m0/s1.

What are the key properties of ethyl 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-propylcarbamate?

ethyl 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-propylcarbamate has a molecular weight of 732.92 g/mol, XLogP of 7.81, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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-propylcarbamate is sourced from PubChem (CID 6628408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).