[10-[cyclopropanecarbonyl(propyl)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

C49H61N3O8 — CID 3633980

About [10-[cyclopropanecarbonyl(propyl)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-[cyclopropanecarbonyl(propyl)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 3633980) has the molecular formula C49H61N3O8 and a molecular weight of 820.04 g/mol. Its IUPAC name is [10-[cyclopropanecarbonyl(propyl)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-[cyclopropanecarbonyl(propyl)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: 3633980
• Molecular Formula: C49H61N3O8
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.45
• IUPAC Name: [10-[cyclopropanecarbonyl(propyl)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(CCC)C(=O)C1CC1)C32
• InChI: InChI=1S/C49H61N3O8/c1-3-25-52(47(55)36-21-22-36)44-31-42(51-58-33-35-17-9-6-10-18-35)40-29-37(19-11-13-26-53)39(20-12-14-27-54)45-41-30-38(59-48(56)50-32-34-15-7-5-8-16-34)23-24-43(41)60-49(44,46(40)45)57-28-4-2/h4-10,15-18,23-24,29-30,36-37,39,44-46,53-54H,2-3,11-14,19-22,25-28,31-33H2,1H3,(H,50,56)
• InChIKey: GBFDKNOUABEJPJ-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	8.46
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-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-[cyclopropanecarbonyl(propyl)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 3633980) is [10-[cyclopropanecarbonyl(propyl)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-[cyclopropanecarbonyl(propyl)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-[cyclopropanecarbonyl(propyl)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(CCC)C(=O)C1CC1)C32.

What is the InChIKey of [10-[cyclopropanecarbonyl(propyl)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 GBFDKNOUABEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N3O8/c1-3-25-52(47(55)36-21-22-36)44-31-42(51-58-33-35-17-9-6-10-18-35)40-29-37(19-11-13-26-53)39(20-12-14-27-54)45-41-30-38(59-48(56)50-32-34-15-7-5-8-16-34)23-24-43(41)60-49(44,46(40)45)57-28-4-2/h4-10,15-18,23-24,29-30,36-37,39,44-46,53-54H,2-3,11-14,19-22,25-28,31-33H2,1H3,(H,50,56).

What are the key properties of [10-[cyclopropanecarbonyl(propyl)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-[cyclopropanecarbonyl(propyl)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 820.04 g/mol, XLogP of 8.46, 21 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-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 3633980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).