(2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid

C34H50O12 — CID 56602795

IUPAC(2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid
SMILESCCC(/C=C/C(=O)O)=C\C(=O)C[C@H](C)CC(C)CCC(O)[C@H](C)C(=O)CC(O)[C@H](C)[C@@H](C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C34H50O12/c1-8-24(10-12-30(40)41)15-25(35)14-19(3)13-18(2)9-11-26(36)21(5)28(38)16-27(37)20(4)23(7)45-31(42)17-29(39)32-22(6)33(43)46-34(32)44/h10,12,15,18-21,23,26-27,29,36-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18?,19-,20-,21+,23-,26?,27?,29?/m1/s1
InChIKeyQVMDFASEUVGRGL-NETABFNESA-N
MW650.76 g/mol
LogP3.40
Rot. Bonds21

About (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid

(2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid (PubChem CID 56602795) has the molecular formula C34H50O12 and a molecular weight of 650.76 g/mol. Its IUPAC name is (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid
PubChem CID56602795
Molecular FormulaC34H50O12
Molecular Weight650.76 g/mol
Exact Mass650.33
IUPAC Name(2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid
SMILESCCC(/C=C/C(=O)O)=C\C(=O)C[C@H](C)CC(C)CCC(O)[C@H](C)C(=O)CC(O)[C@H](C)[C@@H](C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C34H50O12/c1-8-24(10-12-30(40)41)15-25(35)14-19(3)13-18(2)9-11-26(36)21(5)28(38)16-27(37)20(4)23(7)45-31(42)17-29(39)32-22(6)33(43)46-34(32)44/h10,12,15,18-21,23,26-27,29,36-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18?,19-,20-,21+,23-,26?,27?,29?/m1/s1
InChIKeyQVMDFASEUVGRGL-NETABFNESA-N
XLogP3.40
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid?
The IUPAC name of (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid (CID 56602795) is (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid?
The canonical SMILES for (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid is CCC(/C=C/C(=O)O)=C\C(=O)C[C@H](C)CC(C)CCC(O)[C@H](C)C(=O)CC(O)[C@H](C)[C@@H](C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O.
What is the InChIKey of (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid?
The InChIKey is QVMDFASEUVGRGL-NETABFNESA-N. The full InChI is InChI=1S/C34H50O12/c1-8-24(10-12-30(40)41)15-25(35)14-19(3)13-18(2)9-11-26(36)21(5)28(38)16-27(37)20(4)23(7)45-31(42)17-29(39)32-22(6)33(43)46-34(32)44/h10,12,15,18-21,23,26-27,29,36-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18?,19-,20-,21+,23-,26?,27?,29?/m1/s1.
What are the key properties of (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid?
(2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid has a molecular weight of 650.76 g/mol, XLogP of 3.40, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8R,14S,18S,19R)-4-ethyl-13,17-dihydroxy-19-[3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-6,15-dioxoicosa-2,4-dienoic acid is sourced from PubChem (CID 56602795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).