N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide

C41H52N2O10 — CID 5108001

About N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 5108001) has the molecular formula C41H52N2O10 and a molecular weight of 732.87 g/mol. Its IUPAC name is N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 5108001
• Molecular Formula: C41H52N2O10
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.36
• IUPAC Name: N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)c1ccc4c(c1)OCO4)C32
• InChI: InChI=1S/C41H52N2O10/c1-3-19-51-41-36(43(2)40(47)27-13-15-34-35(22-27)50-25-49-34)24-32(42-53-37-12-6-9-20-48-37)30-21-26(10-4-7-17-44)29(11-5-8-18-45)38(39(30)41)31-23-28(46)14-16-33(31)52-41/h3,13-16,21-23,26,29,36-39,44-46H,1,4-12,17-20,24-25H2,2H3
• InChIKey: ZMLAGZSRVJUFMC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 5108001) is N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)c1ccc4c(c1)OCO4)C32.

What is the InChIKey of N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZMLAGZSRVJUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O10/c1-3-19-51-41-36(43(2)40(47)27-13-15-34-35(22-27)50-25-49-34)24-32(42-53-37-12-6-9-20-48-37)30-21-26(10-4-7-17-44)29(11-5-8-18-45)38(39(30)41)31-23-28(46)14-16-33(31)52-41/h3,13-16,21-23,26,29,36-39,44-46H,1,4-12,17-20,24-25H2,2H3.

What are the key properties of N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide?

N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 732.87 g/mol, XLogP of 6.05, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-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]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5108001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).