[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

C42H57N3O9 — CID 5227662

About [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 5227662) has the molecular formula C42H57N3O9 and a molecular weight of 747.93 g/mol. Its IUPAC name is [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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: [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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: 5227662
• Molecular Formula: C42H57N3O9
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.41
• IUPAC Name: [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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(=NOCC)CC1N(C)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C42H57N3O9/c1-6-22-51-42-37(45(4)38(48)24-28-14-13-16-30(23-28)50-5)27-35(44-52-8-3)33-25-29(15-9-11-20-46)32(17-10-12-21-47)39(40(33)42)34-26-31(18-19-36(34)54-42)53-41(49)43-7-2/h6,13-14,16,18-19,23,25-26,29,32,37,39-40,46-47H,1,7-12,15,17,20-22,24,27H2,2-5H3,(H,43,49)
• InChIKey: UHWGWXCFTZWPPS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 5227662) is [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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(=NOCC)CC1N(C)C(=O)Cc1cccc(OC)c1)C32.

What is the InChIKey of [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 UHWGWXCFTZWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O9/c1-6-22-51-42-37(45(4)38(48)24-28-14-13-16-30(23-28)50-5)27-35(44-52-8-3)33-25-29(15-9-11-20-46)32(17-10-12-21-47)39(40(33)42)34-26-31(18-19-36(34)54-42)53-41(49)43-7-2/h6,13-14,16,18-19,23,25-26,29,32,37,39-40,46-47H,1,7-12,15,17,20-22,24,27H2,2-5H3,(H,43,49).

What are the key properties of [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 747.93 g/mol, XLogP of 6.16, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 5227662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).