N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide

C55H59N3O11 — CID 6635013

About N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide (PubChem CID 6635013) has the molecular formula C55H59N3O11 and a molecular weight of 938.09 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
• PubChem CID: 6635013
• Molecular Formula: C55H59N3O11
• Molecular Weight: 938.09 g/mol
• Exact Mass: 937.41
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C55H59N3O11/c1-2-25-66-55-50(58(54(62)39-18-15-36(32-56)16-19-39)33-37-17-21-48-49(28-37)65-35-64-48)31-46(57-69-51-14-5-8-26-63-51)44-29-40(11-3-6-23-59)43(13-4-7-24-60)52(53(44)55)45-30-42(20-22-47(45)68-55)67-41-12-9-10-38(27-41)34-61/h2,9-10,12,15-22,27-30,34,40,43,50-53,59-60H,1,3-8,11,13-14,23-26,31,33,35H2/t40-,43+,50-,51?,52+,53+,55+/m0/s1
• InChIKey: JNDYFYLSYXFISU-FHDMRSSJSA-N
• XLogP: 9.39
• TPSA: 178.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.09
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide (CID 6635013) is N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The InChIKey is JNDYFYLSYXFISU-FHDMRSSJSA-N. The full InChI is InChI=1S/C55H59N3O11/c1-2-25-66-55-50(58(54(62)39-18-15-36(32-56)16-19-39)33-37-17-21-48-49(28-37)65-35-64-48)31-46(57-69-51-14-5-8-26-63-51)44-29-40(11-3-6-23-59)43(13-4-7-24-60)52(53(44)55)45-30-42(20-22-47(45)68-55)67-41-12-9-10-38(27-41)34-61/h2,9-10,12,15-22,27-30,34,40,43,50-53,59-60H,1,3-8,11,13-14,23-26,31,33,35H2/t40-,43+,50-,51?,52+,53+,55+/m0/s1.

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

N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide has a molecular weight of 938.09 g/mol, XLogP of 9.39, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide is sourced from PubChem (CID 6635013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).