(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

C32H52O14 — CID 56776259

IUPAC(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
SMILESC=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+/t20?,21-,22-,23-,24-,25+,26+,27-,28-,30+,31+,32?/m1/s1
InChIKeyISQUNAAALVXWGI-PGEVILJJSA-N
MW660.75 g/mol
LogP-0.19
Rot. Bonds17

About (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid (PubChem CID 56776259) has the molecular formula C32H52O14 and a molecular weight of 660.75 g/mol. Its IUPAC name is (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid.

Molecular Properties

Compound Name(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
PubChem CID56776259
Molecular FormulaC32H52O14
Molecular Weight660.75 g/mol
Exact Mass660.34
IUPAC Name(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
SMILESC=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+/t20?,21-,22-,23-,24-,25+,26+,27-,28-,30+,31+,32?/m1/s1
InChIKeyISQUNAAALVXWGI-PGEVILJJSA-N
XLogP-0.19
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 5-0.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
The IUPAC name of (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid (CID 56776259) is (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid.
What is the SMILES notation for (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
The canonical SMILES for (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid is C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
The InChIKey is ISQUNAAALVXWGI-PGEVILJJSA-N. The full InChI is InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+/t20?,21-,22-,23-,24-,25+,26+,27-,28-,30+,31+,32?/m1/s1.
What are the key properties of (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid has a molecular weight of 660.75 g/mol, XLogP of -0.19, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid is sourced from PubChem (CID 56776259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).