(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid

C26H42O10 — CID 14610543

IUPAC(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
SMILESC=CC(C)(CC/C=C(\CO)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-
InChIKeyXQQKZIVFXGPJHN-KMRBWUSPSA-N
MW514.61 g/mol
LogP0.95
Rot. Bonds15

About (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid

(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid (PubChem CID 14610543) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid.

Molecular Properties

Compound Name(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
PubChem CID14610543
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
SMILESC=CC(C)(CC/C=C(\CO)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-
InChIKeyXQQKZIVFXGPJHN-KMRBWUSPSA-N
XLogP0.95
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 50.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?
The IUPAC name of (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid (CID 14610543) is (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid.
What is the SMILES notation for (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?
The canonical SMILES for (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid is C=CC(C)(CC/C=C(\CO)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?
The InChIKey is XQQKZIVFXGPJHN-KMRBWUSPSA-N. The full InChI is InChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-.
What are the key properties of (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?
(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid has a molecular weight of 514.61 g/mol, XLogP of 0.95, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid is sourced from PubChem (CID 14610543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).