methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

C37H50O18 — CID 162904165

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

methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate (PubChem CID 162904165) has the molecular formula C37H50O18 and a molecular weight of 782.79 g/mol. Its IUPAC name is methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
• PubChem CID: 162904165
• Molecular Formula: C37H50O18
• Molecular Weight: 782.79 g/mol
• Exact Mass: 782.30
• IUPAC Name: methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
• SMILES: CCC(=CC(=O)OC1C(=O)OC2CC3C(C)C(=O)C(OC4C(O)OC(CO)C(O)C4O)=CC3(C)C3C(O)C(O)C4(C(=O)OC)OCC23C14)C(C)(C)OC(C)=O
• InChI: InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(45)25(44)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-32(27)47)51-26-24(43)23(42)19(12-38)52-31(26)46/h9,11,14,17,19-20,23-31,38,42-46H,8,10,12-13H2,1-7H3
• InChIKey: KUWUPYZTOZNFMS-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 271.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.79
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate?

The IUPAC name of methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate (CID 162904165) is methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate.

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

The canonical SMILES for methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate is CCC(=CC(=O)OC1C(=O)OC2CC3C(C)C(=O)C(OC4C(O)OC(CO)C(O)C4O)=CC3(C)C3C(O)C(O)C4(C(=O)OC)OCC23C14)C(C)(C)OC(C)=O.

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

The InChIKey is KUWUPYZTOZNFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(45)25(44)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-32(27)47)51-26-24(43)23(42)19(12-38)52-31(26)46/h9,11,14,17,19-20,23-31,38,42-46H,8,10,12-13H2,1-7H3.

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

methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate has a molecular weight of 782.79 g/mol, XLogP of -1.66, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-acetyloxy-3-ethyl-4-methylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate is sourced from PubChem (CID 162904165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).