N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide

C46H54N2O11 — CID 6628904

About N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 6628904) has the molecular formula C46H54N2O11 and a molecular weight of 810.94 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 6628904
• Molecular Formula: C46H54N2O11
• Molecular Weight: 810.94 g/mol
• Exact Mass: 810.37
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)c1ccc4c(c1)OCO4)[C@H]32
• InChI: InChI=1S/C46H54N2O11/c1-5-21-56-46-42(48(3)45(52)30-13-16-40-41(24-30)55-28-54-40)26-37(47-57-6-2)35-23-29(11-7-9-19-49)34(12-8-10-20-50)43(44(35)46)36-25-33(15-18-39(36)59-46)58-32-14-17-38(53-4)31(22-32)27-51/h5,13-18,22-25,27,29,34,42-44,49-50H,1,6-12,19-21,26,28H2,2-4H3/t29-,34+,42-,43+,44+,46+/m0/s1
• InChIKey: FUDHBJMPCADOMH-DPYRWUMESA-N
• XLogP: 7.45
• TPSA: 154.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.94
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide (CID 6628904) is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)c1ccc4c(c1)OCO4)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is FUDHBJMPCADOMH-DPYRWUMESA-N. The full InChI is InChI=1S/C46H54N2O11/c1-5-21-56-46-42(48(3)45(52)30-13-16-40-41(24-30)55-28-54-40)26-37(47-57-6-2)35-23-29(11-7-9-19-49)34(12-8-10-20-50)43(44(35)46)36-25-33(15-18-39(36)59-46)58-32-14-17-38(53-4)31(22-32)27-51/h5,13-18,22-25,27,29,34,42-44,49-50H,1,6-12,19-21,26,28H2,2-4H3/t29-,34+,42-,43+,44+,46+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide?

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 810.94 g/mol, XLogP of 7.45, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-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-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6628904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).