methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate

C35H48O15 — CID 162831047

About methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate

methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate (PubChem CID 162831047) has the molecular formula C35H48O15 and a molecular weight of 708.75 g/mol. Its IUPAC name is methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
• PubChem CID: 162831047
• Molecular Formula: C35H48O15
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.30
• IUPAC Name: methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
• SMILES: C=C(C=C(C)C(C)C)OC1C(=O)OC2CC3C(C)C=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3(C)C3C(O)C(O)C4(C(=O)OC)OCC23C14
• InChI: InChI=1S/C35H48O15/c1-13(2)14(3)8-16(5)47-25-27-34-12-46-35(27,32(44)45-7)29(42)24(40)26(34)33(6)17(10-20(34)50-30(25)43)15(4)9-18(28(33)41)48-31-23(39)22(38)21(37)19(11-36)49-31/h8-9,13,15,17,19-27,29,31,36-40,42H,5,10-12H2,1-4,6-7H3
• InChIKey: KIURWHRKZKGJNM-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 227.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?

The IUPAC name of methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate (CID 162831047) is methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate.

What is the SMILES notation for methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?

The canonical SMILES for methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate is C=C(C=C(C)C(C)C)OC1C(=O)OC2CC3C(C)C=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3(C)C3C(O)C(O)C4(C(=O)OC)OCC23C14.

What is the InChIKey of methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?

The InChIKey is KIURWHRKZKGJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O15/c1-13(2)14(3)8-16(5)47-25-27-34-12-46-35(27,32(44)45-7)29(42)24(40)26(34)33(6)17(10-20(34)50-30(25)43)15(4)9-18(28(33)41)48-31-23(39)22(38)21(37)19(11-36)49-31/h8-9,13,15,17,19-27,29,31,36-40,42H,5,10-12H2,1-4,6-7H3.

What are the key properties of methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate?

methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate has a molecular weight of 708.75 g/mol, XLogP of -0.75, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate is sourced from PubChem (CID 162831047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).