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

C49H73N3O7S — CID 3607947

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

[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 3607947) has the molecular formula C49H73N3O7S and a molecular weight of 848.20 g/mol. Its IUPAC name is [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 3607947
• Molecular Formula: C49H73N3O7S
• Molecular Weight: 848.20 g/mol
• Exact Mass: 847.52
• IUPAC Name: [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1ccncc1)C32
• InChI: InChI=1S/C49H73N3O7S/c1-4-7-8-9-10-11-12-13-14-17-27-51-48(55)58-39-22-23-44-42(35-39)46-40(21-16-19-31-54)38(20-15-18-30-53)34-41-43(52-57-6-3)36-45(49(59-44,47(41)46)56-32-5-2)60-33-26-37-24-28-50-29-25-37/h5,22-25,28-29,34-35,38,40,45-47,53-54H,2,4,6-21,26-27,30-33,36H2,1,3H3,(H,51,55)
• InChIKey: AABOEFXZYUQMAI-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 131.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.20
LogP ≤ 5	10.72
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)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 3607947) is [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The canonical SMILES for [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1ccncc1)C32.

What is the InChIKey of [12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The InChIKey is AABOEFXZYUQMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N3O7S/c1-4-7-8-9-10-11-12-13-14-17-27-51-48(55)58-39-22-23-44-42(35-39)46-40(21-16-19-31-54)38(20-15-18-30-53)34-41-43(52-57-6-3)36-45(49(59-44,47(41)46)56-32-5-2)60-33-26-37-24-28-50-29-25-37/h5,22-25,28-29,34-35,38,40,45-47,53-54H,2,4,6-21,26-27,30-33,36H2,1,3H3,(H,51,55).

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

[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 848.20 g/mol, XLogP of 10.72, 29 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)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 3607947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).