[10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

C43H57N3O8 — CID 3905268

About [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 3905268) has the molecular formula C43H57N3O8 and a molecular weight of 743.94 g/mol. Its IUPAC name is [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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: 3905268
• Molecular Formula: C43H57N3O8
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.41
• IUPAC Name: [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(CCC)C(=O)C1CC1)C32
• InChI: InChI=1S/C43H57N3O8/c1-4-21-46(41(49)30-17-18-30)38-27-36(45-51-3)34-25-31(15-9-11-22-47)33(16-10-12-23-48)39-35-26-32(53-42(50)44-28-29-13-7-6-8-14-29)19-20-37(35)54-43(38,40(34)39)52-24-5-2/h5-8,13-14,19-20,25-26,30-31,33,38-40,47-48H,2,4,9-12,15-18,21-24,27-28H2,1,3H3,(H,44,50)
• InChIKey: OUVZACYTJWJDPL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 3905268) is [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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(=NOC)CC1N(CCC)C(=O)C1CC1)C32.

What is the InChIKey of [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 OUVZACYTJWJDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N3O8/c1-4-21-46(41(49)30-17-18-30)38-27-36(45-51-3)34-25-31(15-9-11-22-47)33(16-10-12-23-48)39-35-26-32(53-42(50)44-28-29-13-7-6-8-14-29)19-20-37(35)54-43(38,40(34)39)52-24-5-2/h5-8,13-14,19-20,25-26,30-31,33,38-40,47-48H,2,4,9-12,15-18,21-24,27-28H2,1,3H3,(H,44,50).

What are the key properties of [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 743.94 g/mol, XLogP of 6.89, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[cyclopropanecarbonyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 3905268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).