[10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C56H75N3O10 — CID 5114389

About [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 5114389) has the molecular formula C56H75N3O10 and a molecular weight of 950.23 g/mol. Its IUPAC name is [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 5114389
• Molecular Formula: C56H75N3O10
• Molecular Weight: 950.23 g/mol
• Exact Mass: 949.55
• IUPAC Name: [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)c1ccc4c(c1)OCO4)C32
• InChI: InChI=1S/C56H75N3O10/c1-4-6-7-8-9-10-11-12-13-19-30-57-55(63)68-43-27-29-48-46(36-43)52-44(25-18-21-32-61)41(24-17-20-31-60)34-45-47(58-67-38-40-22-15-14-16-23-40)37-51(56(69-48,53(45)52)66-33-5-2)59(3)54(62)42-26-28-49-50(35-42)65-39-64-49/h5,14-16,22-23,26-29,34-36,41,44,51-53,60-61H,2,4,6-13,17-21,24-25,30-33,37-39H2,1,3H3,(H,57,63)
• InChIKey: XHGOCUDKJCICDZ-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.23
LogP ≤ 5	11.03
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 [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 5114389) is [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The canonical SMILES for [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)c1ccc4c(c1)OCO4)C32.

What is the InChIKey of [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The InChIKey is XHGOCUDKJCICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H75N3O10/c1-4-6-7-8-9-10-11-12-13-19-30-57-55(63)68-43-27-29-48-46(36-43)52-44(25-18-21-32-61)41(24-17-20-31-60)34-45-47(58-67-38-40-22-15-14-16-23-40)37-51(56(69-48,53(45)52)66-33-5-2)59(3)54(62)42-26-28-49-50(35-42)65-39-64-49/h5,14-16,22-23,26-29,34-36,41,44,51-53,60-61H,2,4,6-13,17-21,24-25,30-33,37-39H2,1,3H3,(H,57,63).

What are the key properties of [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

[10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 950.23 g/mol, XLogP of 11.03, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[1,3-benzodioxole-5-carbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 5114389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).