(2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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

C34H52O11 — CID 46236470

IUPAC(2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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\CC[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/C34H52O11/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)44-31(41)18-29(38)32-23(6)33(42)45-34(32)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)/b15-13+,25-11+/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1
InChIKeySBYRDFXBMBXOAD-HHUJSAGPSA-N
MW636.78 g/mol
LogP4.22
Rot. Bonds21

About (2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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 46236470) has the molecular formula C34H52O11 and a molecular weight of 636.78 g/mol. Its IUPAC name is (2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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 CID46236470
Molecular FormulaC34H52O11
Molecular Weight636.78 g/mol
Exact Mass636.35
IUPAC Name(2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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\CC[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/C34H52O11/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)44-31(41)18-29(38)32-23(6)33(42)45-34(32)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)/b15-13+,25-11+/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1
InChIKeySBYRDFXBMBXOAD-HHUJSAGPSA-N
XLogP4.22
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.78
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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 46236470) is (2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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\CC[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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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 SBYRDFXBMBXOAD-HHUJSAGPSA-N. The full InChI is InChI=1S/C34H52O11/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)44-31(41)18-29(38)32-23(6)33(42)45-34(32)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)/b15-13+,25-11+/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1.
What are the key properties of (2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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 636.78 g/mol, XLogP of 4.22, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8S,10S,13S,14S,17R,18S,19R)-4-ethyl-13,17-dihydroxy-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 46236470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).