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

C34H52O12 — CID 46236471

IUPAC(2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid
SMILESCCC(/C=C/C(=O)O)=C\[C@@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C34H52O12/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/h10,12,15,18-21,23,25-27,29,35-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18-,19+,20+,21-,23+,25-,26-,27+,29+/m0/s1
InChIKeyCZXJUOJNPZPZGR-PBVSRSICSA-N
MW652.78 g/mol
LogP3.19
Rot. Bonds21

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

(2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid (PubChem CID 46236471) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid
PubChem CID46236471
Molecular FormulaC34H52O12
Molecular Weight652.78 g/mol
Exact Mass652.35
IUPAC Name(2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid
SMILESCCC(/C=C/C(=O)O)=C\[C@@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C34H52O12/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/h10,12,15,18-21,23,25-27,29,35-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18-,19+,20+,21-,23+,25-,26-,27+,29+/m0/s1
InChIKeyCZXJUOJNPZPZGR-PBVSRSICSA-N
XLogP3.19
TPSA204.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 53.19
H-Bond Donors ≤ 55
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'}

Analyze (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-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,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid (CID 46236471) is (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid is CCC(/C=C/C(=O)O)=C\[C@@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O.
What is the InChIKey of (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
The InChIKey is CZXJUOJNPZPZGR-PBVSRSICSA-N. The full InChI is InChI=1S/C34H52O12/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/h10,12,15,18-21,23,25-27,29,35-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18-,19+,20+,21-,23+,25-,26-,27+,29+/m0/s1.
What are the key properties of (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid?
(2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid has a molecular weight of 652.78 g/mol, XLogP of 3.19, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,8R,10S,13S,14S,17R,18S,19R)-4-ethyl-6,13,17-trihydroxy-19-[(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoyl]oxy-8,10,14,18-tetramethyl-15-oxoicosa-2,4-dienoic acid is sourced from PubChem (CID 46236471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).