(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate

C34H58O7 — CID 74319234

IUPAC(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
SMILESCC(=O)OCC(C)(O)C(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)OC(C)=O
InChIInChI=1S/C34H58O7/c1-25(16-12-18-27(3)20-22-31(37)33(7,8)38)14-10-11-15-26(2)17-13-19-28(4)21-23-32(41-30(6)36)34(9,39)24-40-29(5)35/h14-15,18-19,31-32,37-39H,10-13,16-17,20-24H2,1-9H3
InChIKeyWVMDVHDOEYMXEG-UHFFFAOYSA-N
MW578.83 g/mol
LogP7.05
Rot. Bonds20

About (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate

(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate (PubChem CID 74319234) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
PubChem CID74319234
Molecular FormulaC34H58O7
Molecular Weight578.83 g/mol
Exact Mass578.42
IUPAC Name(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
SMILESCC(=O)OCC(C)(O)C(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)OC(C)=O
InChIInChI=1S/C34H58O7/c1-25(16-12-18-27(3)20-22-31(37)33(7,8)38)14-10-11-15-26(2)17-13-19-28(4)21-23-32(41-30(6)36)34(9,39)24-40-29(5)35/h14-15,18-19,31-32,37-39H,10-13,16-17,20-24H2,1-9H3
InChIKeyWVMDVHDOEYMXEG-UHFFFAOYSA-N
XLogP7.05
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319233
[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
CID 24801245
[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
CID 162904726
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
(2E,6S,7S,10E,14E,18S,19S,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-1,6,7,18,19,24-hexol
CID 101223934
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
CID 71574037
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 75149545

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
The IUPAC name of (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate (CID 74319234) is (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate.
What is the SMILES notation for (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
The canonical SMILES for (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate is CC(=O)OCC(C)(O)C(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)OC(C)=O.
What is the InChIKey of (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
The InChIKey is WVMDVHDOEYMXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O7/c1-25(16-12-18-27(3)20-22-31(37)33(7,8)38)14-10-11-15-26(2)17-13-19-28(4)21-23-32(41-30(6)36)34(9,39)24-40-29(5)35/h14-15,18-19,31-32,37-39H,10-13,16-17,20-24H2,1-9H3.
What are the key properties of (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate has a molecular weight of 578.83 g/mol, XLogP of 7.05, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate is sourced from PubChem (CID 74319234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).