methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate

C25H28O11 — CID 162858840

About methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate

methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate (PubChem CID 162858840) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
• PubChem CID: 162858840
• Molecular Formula: C25H28O11
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.16
• IUPAC Name: methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
• SMILES: COC(=O)C12OCC34C(CC5=C(C)C(=O)C(O)=CC5C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24
• InChI: InChI=1S/C25H28O11/c1-9(2)5-15(27)36-19-20-24-8-34-25(20,23(32)33-4)21(30)18(29)16(24)12-6-13(26)17(28)10(3)11(12)7-14(24)35-22(19)31/h5-6,12,14,16,18-21,26,29-30H,7-8H2,1-4H3
• InChIKey: TXOCZPOCWZSCAS-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate?

The IUPAC name of methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate (CID 162858840) is methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate.

What is the SMILES notation for methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate?

The canonical SMILES for methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate is COC(=O)C12OCC34C(CC5=C(C)C(=O)C(O)=CC5C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24.

What is the InChIKey of methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate?

The InChIKey is TXOCZPOCWZSCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c1-9(2)5-15(27)36-19-20-24-8-34-25(20,23(32)33-4)21(30)18(29)16(24)12-6-13(26)17(28)10(3)11(12)7-14(24)35-22(19)31/h5-6,12,14,16,18-21,26,29-30H,7-8H2,1-4H3.

What are the key properties of methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate?

methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11,15,16-trihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate is sourced from PubChem (CID 162858840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).