N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide

C54H71N3O11 — CID 4233818

About N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide (PubChem CID 4233818) has the molecular formula C54H71N3O11 and a molecular weight of 938.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide
• PubChem CID: 4233818
• Molecular Formula: C54H71N3O11
• Molecular Weight: 938.17 g/mol
• Exact Mass: 937.51
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C54H71N3O11/c1-3-5-6-7-8-9-10-11-12-19-51(61)56(35-39-22-26-48-49(31-39)65-37-64-48)50-34-46(55-67-36-38-20-23-41(24-21-38)57(62)63)44-32-40(17-13-15-28-58)43(18-14-16-29-59)52-45-33-42(60)25-27-47(45)68-54(50,53(44)52)66-30-4-2/h4,20-27,31-33,40,43,50,52-53,58-60H,2-3,5-19,28-30,34-37H2,1H3
• InChIKey: URYZBZWKRYSWKK-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.17
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide (CID 4233818) is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide?

The InChIKey is URYZBZWKRYSWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71N3O11/c1-3-5-6-7-8-9-10-11-12-19-51(61)56(35-39-22-26-48-49(31-39)65-37-64-48)50-34-46(55-67-36-38-20-23-41(24-21-38)57(62)63)44-32-40(17-13-15-28-58)43(18-14-16-29-59)52-45-33-42(60)25-27-47(45)68-54(50,53(44)52)66-30-4-2/h4,20-27,31-33,40,43,50,52-53,58-60H,2-3,5-19,28-30,34-37H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide has a molecular weight of 938.17 g/mol, XLogP of 10.81, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-hydroxy-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]dodecanamide is sourced from PubChem (CID 4233818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).