[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

C53H57N5O12 — CID 3940445

About [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (PubChem CID 3940445) has the molecular formula C53H57N5O12 and a molecular weight of 956.06 g/mol. Its IUPAC name is [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• PubChem CID: 3940445
• Molecular Formula: C53H57N5O12
• Molecular Weight: 956.06 g/mol
• Exact Mass: 955.40
• IUPAC Name: [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C53H57N5O12/c1-3-25-67-53-48(57(51(61)37-16-11-34(30-54)12-17-37)31-36-15-21-46-47(26-36)66-33-65-46)29-44(56-68-32-35-13-18-39(19-14-35)58(63)64)42-27-38(9-5-7-23-59)41(10-6-8-24-60)49(50(42)53)43-28-40(20-22-45(43)70-53)69-52(62)55-4-2/h3,11-22,26-28,38,41,48-50,59-60H,1,4-10,23-25,29,31-33H2,2H3,(H,55,62)
• InChIKey: OIMXVHYVBPSXIH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 224.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.06
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', '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-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (CID 3940445) is [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

What is the SMILES notation for [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The canonical SMILES for [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The InChIKey is OIMXVHYVBPSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N5O12/c1-3-25-67-53-48(57(51(61)37-16-11-34(30-54)12-17-37)31-36-15-21-46-47(26-36)66-33-65-46)29-44(56-68-32-35-13-18-39(19-14-35)58(63)64)42-27-38(9-5-7-23-59)41(10-6-8-24-60)49(50(42)53)43-28-40(20-22-45(43)70-53)69-52(62)55-4-2/h3,11-22,26-28,38,41,48-50,59-60H,1,4-10,23-25,29,31-33H2,2H3,(H,55,62).

What are the key properties of [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

[10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate has a molecular weight of 956.06 g/mol, XLogP of 8.48, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[1,3-benzodioxol-5-ylmethyl-(4-cyanobenzoyl)amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 3940445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).