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

C50H79N3O9 — CID 5036092

About [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 5036092) has the molecular formula C50H79N3O9 and a molecular weight of 866.19 g/mol. Its IUPAC name is [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 5036092
• Molecular Formula: C50H79N3O9
• Molecular Weight: 866.19 g/mol
• Exact Mass: 865.58
• IUPAC Name: [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)CC1N(CCC)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C50H79N3O9/c1-5-9-10-11-12-13-14-15-16-25-45(56)53(29-6-2)44-36-42(52-62-46-26-19-22-33-58-46)40-34-37(23-17-20-30-54)39(24-18-21-31-55)47-41-35-38(60-49(57)51-8-4)27-28-43(41)61-50(44,48(40)47)59-32-7-3/h7,27-28,34-35,37,39,44,46-48,54-55H,3,5-6,8-26,29-33,36H2,1-2,4H3,(H,51,57)
• InChIKey: KACLMWOZLXZGFO-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.19
LogP ≤ 5	10.11
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 [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 5036092) is [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)CC1N(CCC)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 KACLMWOZLXZGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H79N3O9/c1-5-9-10-11-12-13-14-15-16-25-45(56)53(29-6-2)44-36-42(52-62-46-26-19-22-33-58-46)40-34-37(23-17-20-30-54)39(24-18-21-31-55)47-41-35-38(60-49(57)51-8-4)27-28-43(41)61-50(44,48(40)47)59-32-7-3/h7,27-28,34-35,37,39,44,46-48,54-55H,3,5-6,8-26,29-33,36H2,1-2,4H3,(H,51,57).

What are the key properties of [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 866.19 g/mol, XLogP of 10.11, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[dodecanoyl(propyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 5036092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).