methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C34H48O16 — CID 163023244

About methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 163023244) has the molecular formula C34H48O16 and a molecular weight of 712.74 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• PubChem CID: 163023244
• Molecular Formula: C34H48O16
• Molecular Weight: 712.74 g/mol
• Exact Mass: 712.29
• IUPAC Name: methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• SMILES: COC(=O)C12OCC34C(CC5C(C)=CC(OC6OC(CO)C(O)C(O)C6O)C(O)C5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
• InChI: InChI=1S/C34H48O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,15-18,20-28,30,35,37-42H,9-11H2,1-6H3
• InChIKey: DRHKDFGFSWXVMZ-UHFFFAOYSA-N
• XLogP: -2.15
• TPSA: 248.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.74
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The IUPAC name of methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 163023244) is methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

What is the SMILES notation for methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The canonical SMILES for methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)C12OCC34C(CC5C(C)=CC(OC6OC(CO)C(O)C(O)C6O)C(O)C5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24.

What is the InChIKey of methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The InChIKey is DRHKDFGFSWXVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,15-18,20-28,30,35,37-42H,9-11H2,1-6H3.

What are the key properties of methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 712.74 g/mol, XLogP of -2.15, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3,4-dimethylpent-2-enoyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 163023244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).