(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid

C36H62O8 — CID 12000279

IUPAC(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid
SMILESCCC(C)C[C@]1(C)C[C@H](C)[C@@H](O)[C@](C)(/C=C(\C)C(O)C(C)/C=C/C(O)C(C)/C=C/C(O)C(C)/C=C(\C)C(O)C(C)C(=O)O)O1
InChIInChI=1S/C36H62O8/c1-12-21(2)18-35(10)19-27(8)33(41)36(11,44-35)20-26(7)31(39)23(4)14-16-29(37)22(3)13-15-30(38)24(5)17-25(6)32(40)28(9)34(42)43/h13-17,20-24,27-33,37-41H,12,18-19H2,1-11H3,(H,42,43)/b15-13+,16-14+,25-17+,26-20+/t21?,22?,23?,24?,27-,28?,29?,30?,31?,32?,33+,35+,36-/m0/s1
InChIKeyKEOVZXPDWAYZHM-HVHFDKRQSA-N
MW622.88 g/mol
LogP5.43
Rot. Bonds16

About (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid

(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid (PubChem CID 12000279) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid.

Molecular Properties

Compound Name(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid
PubChem CID12000279
Molecular FormulaC36H62O8
Molecular Weight622.88 g/mol
Exact Mass622.44
IUPAC Name(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid
SMILESCCC(C)C[C@]1(C)C[C@H](C)[C@@H](O)[C@](C)(/C=C(\C)C(O)C(C)/C=C/C(O)C(C)/C=C/C(O)C(C)/C=C(\C)C(O)C(C)C(=O)O)O1
InChIInChI=1S/C36H62O8/c1-12-21(2)18-35(10)19-27(8)33(41)36(11,44-35)20-26(7)31(39)23(4)14-16-29(37)22(3)13-15-30(38)24(5)17-25(6)32(40)28(9)34(42)43/h13-17,20-24,27-33,37-41H,12,18-19H2,1-11H3,(H,42,43)/b15-13+,16-14+,25-17+,26-20+/t21?,22?,23?,24?,27-,28?,29?,30?,31?,32?,33+,35+,36-/m0/s1
InChIKeyKEOVZXPDWAYZHM-HVHFDKRQSA-N
XLogP5.43
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid?
The IUPAC name of (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid (CID 12000279) is (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid.
What is the SMILES notation for (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid?
The canonical SMILES for (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid is CCC(C)C[C@]1(C)C[C@H](C)[C@@H](O)[C@](C)(/C=C(\C)C(O)C(C)/C=C/C(O)C(C)/C=C/C(O)C(C)/C=C(\C)C(O)C(C)C(=O)O)O1.
What is the InChIKey of (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid?
The InChIKey is KEOVZXPDWAYZHM-HVHFDKRQSA-N. The full InChI is InChI=1S/C36H62O8/c1-12-21(2)18-35(10)19-27(8)33(41)36(11,44-35)20-26(7)31(39)23(4)14-16-29(37)22(3)13-15-30(38)24(5)17-25(6)32(40)28(9)34(42)43/h13-17,20-24,27-33,37-41H,12,18-19H2,1-11H3,(H,42,43)/b15-13+,16-14+,25-17+,26-20+/t21?,22?,23?,24?,27-,28?,29?,30?,31?,32?,33+,35+,36-/m0/s1.
What are the key properties of (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid?
(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid has a molecular weight of 622.88 g/mol, XLogP of 5.43, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,4,6,10,14,16-hexamethylheptadeca-4,8,12,16-tetraenoic acid is sourced from PubChem (CID 12000279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).