(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid

C36H58O11 — CID 156581854

IUPAC(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
SMILESCC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)O)[C@H](CO)C(=O)O
InChIInChI=1S/C36H58O11/c1-23(15-25(3)17-27(5)19-33(40)41)11-7-9-13-31(39)29(21-37)36(46)47-32(30(22-38)35(44)45)14-10-8-12-24(2)16-26(4)18-28(6)20-34(42)43/h17-20,23-24,29-32,37-39H,7-16,21-22H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b25-17+,26-18+,27-19+,28-20+/t23-,24-,29+,30+,31-,32+/m1/s1
InChIKeyDQBXBQIOPVLJEV-YJAHQBDKSA-N
MW666.85 g/mol
LogP5.69
Rot. Bonds25

About (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid

(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (PubChem CID 156581854) has the molecular formula C36H58O11 and a molecular weight of 666.85 g/mol. Its IUPAC name is (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
PubChem CID156581854
Molecular FormulaC36H58O11
Molecular Weight666.85 g/mol
Exact Mass666.40
IUPAC Name(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
SMILESCC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)O)[C@H](CO)C(=O)O
InChIInChI=1S/C36H58O11/c1-23(15-25(3)17-27(5)19-33(40)41)11-7-9-13-31(39)29(21-37)36(46)47-32(30(22-38)35(44)45)14-10-8-12-24(2)16-26(4)18-28(6)20-34(42)43/h17-20,23-24,29-32,37-39H,7-16,21-22H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b25-17+,26-18+,27-19+,28-20+/t23-,24-,29+,30+,31-,32+/m1/s1
InChIKeyDQBXBQIOPVLJEV-YJAHQBDKSA-N
XLogP5.69
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 55.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
The IUPAC name of (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (CID 156581854) is (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid.
What is the SMILES notation for (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
The canonical SMILES for (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid is CC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)O)[C@H](CO)C(=O)O.
What is the InChIKey of (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
The InChIKey is DQBXBQIOPVLJEV-YJAHQBDKSA-N. The full InChI is InChI=1S/C36H58O11/c1-23(15-25(3)17-27(5)19-33(40)41)11-7-9-13-31(39)29(21-37)36(46)47-32(30(22-38)35(44)45)14-10-8-12-24(2)16-26(4)18-28(6)20-34(42)43/h17-20,23-24,29-32,37-39H,7-16,21-22H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b25-17+,26-18+,27-19+,28-20+/t23-,24-,29+,30+,31-,32+/m1/s1.
What are the key properties of (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
(2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid has a molecular weight of 666.85 g/mol, XLogP of 5.69, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7R,12S,13S)-12-[(2S,3R,8R,10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid is sourced from PubChem (CID 156581854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).