(4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate

C32H44O9 — CID 5477924

About (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate

(4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate (PubChem CID 5477924) has the molecular formula C32H44O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate.

Molecular Properties

• Compound Name: (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate
• PubChem CID: 5477924
• Molecular Formula: C32H44O9
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.30
• IUPAC Name: (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate
• SMILES: C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(OC(=O)C/C=C/CCCCCCCC)C14
• InChI: InChI=1S/C32H44O9/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-25-24-19(3)26(35)32(38)29-30(4)20(18(2)15-21(33)27(30)36)16-22(40-28(25)37)31(24,29)17-39-32/h12-13,15,20,22,24-27,29,35-36,38H,3,5-11,14,16-17H2,1-2,4H3/b13-12+
• InChIKey: RULBXOABLNFKRW-OUKQBFOZSA-N
• XLogP: 3.30
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	3.30
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate?

The IUPAC name of (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate (CID 5477924) is (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate.

What is the SMILES notation for (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate?

The canonical SMILES for (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate is C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(OC(=O)C/C=C/CCCCCCCC)C14.

What is the InChIKey of (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate?

The InChIKey is RULBXOABLNFKRW-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H44O9/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-25-24-19(3)26(35)32(38)29-30(4)20(18(2)15-21(33)27(30)36)16-22(40-28(25)37)31(24,29)17-39-32/h12-13,15,20,22,24-27,29,35-36,38H,3,5-11,14,16-17H2,1-2,4H3/b13-12+.

What are the key properties of (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate?

(4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate has a molecular weight of 572.70 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate is sourced from PubChem (CID 5477924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).