[10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate

C54H61N3O10 — CID 3256896

About [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate

[10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate (PubChem CID 3256896) has the molecular formula C54H61N3O10 and a molecular weight of 912.09 g/mol. Its IUPAC name is [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate.

Molecular Properties

• Compound Name: [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate
• PubChem CID: 3256896
• Molecular Formula: C54H61N3O10
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.44
• IUPAC Name: [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32
• InChI: InChI=1S/C54H61N3O10/c1-2-27-64-54-49(57(52(60)39-20-21-39)33-38-19-23-47-48(28-38)63-35-62-47)31-45(56-65-34-37-15-7-4-8-16-37)43-29-40(17-9-11-25-58)42(18-10-12-26-59)50(51(43)54)44-30-41(22-24-46(44)67-54)66-53(61)55-32-36-13-5-3-6-14-36/h2-8,13-16,19,22-24,28-30,39-40,42,49-51,58-59H,1,9-12,17-18,20-21,25-27,31-35H2,(H,55,61)
• InChIKey: QIDKIEBLFARFRN-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	8.98
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-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate?

The IUPAC name of [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate (CID 3256896) is [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate.

What is the SMILES notation for [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate?

The canonical SMILES for [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32.

What is the InChIKey of [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate?

The InChIKey is QIDKIEBLFARFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N3O10/c1-2-27-64-54-49(57(52(60)39-20-21-39)33-38-19-23-47-48(28-38)63-35-62-47)31-45(56-65-34-37-15-7-4-8-16-37)43-29-40(17-9-11-25-58)42(18-10-12-26-59)50(51(43)54)44-30-41(22-24-46(44)67-54)66-53(61)55-32-36-13-5-3-6-14-36/h2-8,13-16,19,22-24,28-30,39-40,42,49-51,58-59H,1,9-12,17-18,20-21,25-27,31-35H2,(H,55,61).

What are the key properties of [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate?

[10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate has a molecular weight of 912.09 g/mol, XLogP of 8.98, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[1,3-benzodioxol-5-ylmethyl(cyclopropanecarbonyl)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-benzylcarbamate is sourced from PubChem (CID 3256896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).