[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate

C41H62O7 — CID 25015111

About [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate

[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate (PubChem CID 25015111) has the molecular formula C41H62O7 and a molecular weight of 666.94 g/mol. Its IUPAC name is [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate
• PubChem CID: 25015111
• Molecular Formula: C41H62O7
• Molecular Weight: 666.94 g/mol
• Exact Mass: 666.45
• IUPAC Name: [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
• InChI: InChI=1S/C41H62O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-36(45)46-28-34(44)41-35(47-37(48-41)19-6-2)26-32-31-22-21-29-25-30(42)23-24-39(29,3)38(31)33(43)27-40(32,41)4/h11-12,23-25,31-33,35,37-38,43H,5-10,13-22,26-28H2,1-4H3/b12-11+
• InChIKey: XCVHCHACOCREHY-VAWYXSNFSA-N
• XLogP: 8.52
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.94
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate?

The IUPAC name of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate (CID 25015111) is [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate.

What is the SMILES notation for [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate?

The canonical SMILES for [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate is CCCCCC/C=C/CCCCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C.

What is the InChIKey of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate?

The InChIKey is XCVHCHACOCREHY-VAWYXSNFSA-N. The full InChI is InChI=1S/C41H62O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-36(45)46-28-34(44)41-35(47-37(48-41)19-6-2)26-32-31-22-21-29-25-30(42)23-24-39(29,3)38(31)33(43)27-40(32,41)4/h11-12,23-25,31-33,35,37-38,43H,5-10,13-22,26-28H2,1-4H3/b12-11+.

What are the key properties of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate?

[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate has a molecular weight of 666.94 g/mol, XLogP of 8.52, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate is sourced from PubChem (CID 25015111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).