dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate

C61H84N2O11 — CID 3988274

About dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate

dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate (PubChem CID 3988274) has the molecular formula C61H84N2O11 and a molecular weight of 1021.35 g/mol. Its IUPAC name is dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate.

Molecular Properties

• Compound Name: dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate
• PubChem CID: 3988274
• Molecular Formula: C61H84N2O11
• Molecular Weight: 1021.35 g/mol
• Exact Mass: 1020.61
• IUPAC Name: dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C61H84N2O11/c1-5-7-8-9-10-11-12-13-14-20-35-68-60(66)63(41-45-26-29-54-55(37-45)70-42-69-54)56-40-52(62-74-57-24-17-21-34-67-57)50-38-46(22-15-18-31-64)49(23-16-19-32-65)58-51-39-48(72-47-27-25-43(3)44(4)36-47)28-30-53(51)73-61(56,59(50)58)71-33-6-2/h6,25-30,36-39,46,49,56-59,64-65H,2,5,7-24,31-35,40-42H2,1,3-4H3
• InChIKey: NPTMGSNGJHYUNB-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 146.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.35
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate (CID 3988274) is dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate.

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

The canonical SMILES for dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate is C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate?

The InChIKey is NPTMGSNGJHYUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H84N2O11/c1-5-7-8-9-10-11-12-13-14-20-35-68-60(66)63(41-45-26-29-54-55(37-45)70-42-69-54)56-40-52(62-74-57-24-17-21-34-67-57)50-38-46(22-15-18-31-64)49(23-16-19-32-65)58-51-39-48(72-47-27-25-43(3)44(4)36-47)28-30-53(51)73-61(56,59(50)58)71-33-6-2/h6,25-30,36-39,46,49,56-59,64-65H,2,5,7-24,31-35,40-42H2,1,3-4H3.

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

dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate has a molecular weight of 1021.35 g/mol, XLogP of 13.54, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-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]carbamate is sourced from PubChem (CID 3988274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).