N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide

C53H57N3O12 — CID 5252905

About N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide (PubChem CID 5252905) has the molecular formula C53H57N3O12 and a molecular weight of 928.05 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide
• PubChem CID: 5252905
• Molecular Formula: C53H57N3O12
• Molecular Weight: 928.05 g/mol
• Exact Mass: 927.39
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32
• InChI: InChI=1S/C53H57N3O12/c1-2-24-65-53-49(55(52(60)37-15-16-37)30-35-14-20-47-48(26-35)64-33-63-47)29-45(54-66-32-34-12-17-39(18-13-34)56(61)62)43-27-38(9-3-5-22-57)42(11-4-6-23-58)50(51(43)53)44-28-41(19-21-46(44)68-53)67-40-10-7-8-36(25-40)31-59/h2,7-8,10,12-14,17-21,25-28,31,37-38,42,49-51,57-58H,1,3-6,9,11,15-16,22-24,29-30,32-33H2
• InChIKey: UULSWBZFMPCEDT-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 188.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.05
LogP ≤ 5	9.20
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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide (CID 5252905) is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32.

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

The InChIKey is UULSWBZFMPCEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N3O12/c1-2-24-65-53-49(55(52(60)37-15-16-37)30-35-14-20-47-48(26-35)64-33-63-47)29-45(54-66-32-34-12-17-39(18-13-34)56(61)62)43-27-38(9-3-5-22-57)42(11-4-6-23-58)50(51(43)53)44-28-41(19-21-46(44)68-53)67-40-10-7-8-36(25-40)31-59/h2,7-8,10,12-14,17-21,25-28,31,37-38,42,49-51,57-58H,1,3-6,9,11,15-16,22-24,29-30,32-33H2.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide has a molecular weight of 928.05 g/mol, XLogP of 9.20, 22 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)-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide is sourced from PubChem (CID 5252905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).