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

C35H54O11 — CID 56598604

IUPAC(2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid
SMILESC=C1OC(=O)C(C(O)CC(=O)O[C@H](C)[C@@H](C)C(O)CC(=O)[C@@H](C)C(O)CCC(C)C[C@@H](C)CC(O)/C=C(/C=C/C(=O)O)CC)=C1C
InChIInChI=1S/C35H54O11/c1-9-26(11-13-32(41)42)16-27(36)15-20(3)14-19(2)10-12-28(37)23(6)30(39)17-29(38)21(4)24(7)45-33(43)18-31(40)34-22(5)25(8)46-35(34)44/h11,13,16,19-21,23-24,27-29,31,36-38,40H,8-10,12,14-15,17-18H2,1-7H3,(H,41,42)/b13-11+,26-16+/t19?,20-,21-,23+,24-,27?,28?,29?,31?/m1/s1
InChIKeyWWJSXHZEUXPOPR-ZFKXYIHCSA-N
MW650.81 g/mol
LogP4.18
Rot. Bonds21

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

(2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid (PubChem CID 56598604) has the molecular formula C35H54O11 and a molecular weight of 650.81 g/mol. Its IUPAC name is (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid
PubChem CID56598604
Molecular FormulaC35H54O11
Molecular Weight650.81 g/mol
Exact Mass650.37
IUPAC Name(2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid
SMILESC=C1OC(=O)C(C(O)CC(=O)O[C@H](C)[C@@H](C)C(O)CC(=O)[C@@H](C)C(O)CCC(C)C[C@@H](C)CC(O)/C=C(/C=C/C(=O)O)CC)=C1C
InChIInChI=1S/C35H54O11/c1-9-26(11-13-32(41)42)16-27(36)15-20(3)14-19(2)10-12-28(37)23(6)30(39)17-29(38)21(4)24(7)45-33(43)18-31(40)34-22(5)25(8)46-35(34)44/h11,13,16,19-21,23-24,27-29,31,36-38,40H,8-10,12,14-15,17-18H2,1-7H3,(H,41,42)/b13-11+,26-16+/t19?,20-,21-,23+,24-,27?,28?,29?,31?/m1/s1
InChIKeyWWJSXHZEUXPOPR-ZFKXYIHCSA-N
XLogP4.18
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.81
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
The IUPAC name of (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid (CID 56598604) is (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
The canonical SMILES for (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid is C=C1OC(=O)C(C(O)CC(=O)O[C@H](C)[C@@H](C)C(O)CC(=O)[C@@H](C)C(O)CCC(C)C[C@@H](C)CC(O)/C=C(/C=C/C(=O)O)CC)=C1C.
What is the InChIKey of (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
The InChIKey is WWJSXHZEUXPOPR-ZFKXYIHCSA-N. The full InChI is InChI=1S/C35H54O11/c1-9-26(11-13-32(41)42)16-27(36)15-20(3)14-19(2)10-12-28(37)23(6)30(39)17-29(38)21(4)24(7)45-33(43)18-31(40)34-22(5)25(8)46-35(34)44/h11,13,16,19-21,23-24,27-29,31,36-38,40H,8-10,12,14-15,17-18H2,1-7H3,(H,41,42)/b13-11+,26-16+/t19?,20-,21-,23+,24-,27?,28?,29?,31?/m1/s1.
What are the key properties of (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
(2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid has a molecular weight of 650.81 g/mol, XLogP of 4.18, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8R,14S,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[3-hydroxy-3-(4-methyl-5-methylidene-2-oxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid is sourced from PubChem (CID 56598604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).