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

C63H82N2O9 — CID 3540526

About N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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 3540526) has the molecular formula C63H82N2O9 and a molecular weight of 1011.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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: 3540526
• Molecular Formula: C63H82N2O9
• Molecular Weight: 1011.35 g/mol
• Exact Mass: 1010.60
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C63H82N2O9/c1-6-8-9-10-11-12-13-14-18-27-59(68)65(43-45-28-34-56-57(39-45)70-44-69-56)58-42-54(64-74-62(3,4)5)52-40-48(25-19-21-36-66)51(26-20-22-37-67)60-53-41-50(33-35-55(53)73-63(58,61(52)60)71-38-7-2)72-49-31-29-47(30-32-49)46-23-16-15-17-24-46/h7,15-17,23-24,28-35,39-41,48,51,58,60-61,66-67H,2,6,8-14,18-22,25-27,36-38,42-44H2,1,3-5H3
• InChIKey: GWAQXHGNFSWJEK-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.35
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (CID 3540526) is N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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 GWAQXHGNFSWJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H82N2O9/c1-6-8-9-10-11-12-13-14-18-27-59(68)65(43-45-28-34-56-57(39-45)70-44-69-56)58-42-54(64-74-62(3,4)5)52-40-48(25-19-21-36-66)51(26-20-22-37-67)60-53-41-50(33-35-55(53)73-63(58,61(52)60)71-38-7-2)72-49-31-29-47(30-32-49)46-23-16-15-17-24-46/h7,15-17,23-24,28-35,39-41,48,51,58,60-61,66-67H,2,6,8-14,18-22,25-27,36-38,42-44H2,1,3-5H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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 1011.35 g/mol, XLogP of 14.26, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-phenylphenoxy)-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 3540526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).