(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

C32H44O14 — CID 131752553

IUPAC(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILESCC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+
InChIKeyVULLCGFNYWDRHL-BCMXLCDNSA-N
MW652.69 g/mol
LogP-0.31
Rot. Bonds13

About (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid (PubChem CID 131752553) has the molecular formula C32H44O14 and a molecular weight of 652.69 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid.

Molecular Properties

Compound Name(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
PubChem CID131752553
Molecular FormulaC32H44O14
Molecular Weight652.69 g/mol
Exact Mass652.27
IUPAC Name(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILESCC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+
InChIKeyVULLCGFNYWDRHL-BCMXLCDNSA-N
XLogP-0.31
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 5-0.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
The IUPAC name of (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid (CID 131752553) is (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid.
What is the SMILES notation for (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
The canonical SMILES for (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid is CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
The InChIKey is VULLCGFNYWDRHL-BCMXLCDNSA-N. The full InChI is InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+.
What are the key properties of (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?
(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid has a molecular weight of 652.69 g/mol, XLogP of -0.31, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid is sourced from PubChem (CID 131752553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).