ChemSpider 2D Image | 1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol | C43H68O11

1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(β-D-galactosyl)-sn-glycerol

  • Molecular FormulaC43H68O11
  • Average mass760.993 Da
  • Monoisotopic mass760.476135 Da
  • ChemSpider ID4593724

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-1-(β-D-Galactopyranosyloxy)-3-[(8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoyl)oxy]-2-propanyl (7Z,10Z,13Z)-7,10,13-hexadecatrienoate [ACD/IUPAC Name]
(2S)-1-(β-D-Galactopyranosyloxy)-3-[(8-{(1S,5S)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoyl)oxy]-2-propanyl-(7Z,10Z,13Z)-7,10,13-hexadecatrienoat [German] [ACD/IUPAC Name]
(7Z,10Z,13Z)-7,10,13-Hexadécatriénoate de (2S)-1-(β-D-galactopyranosyloxy)-3-[(8-{(1S,5S)-4-oxo-5-[(2Z)-2-pentén-1-yl]-2-cyclopentén-1-yl}octanoyl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(β-D-galactosyl)-sn-glycerol
2-Cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-penten-1-yl]-, (2S)-3-(β-D-galactopyranosyloxy)-2-[[(7Z,10Z,13Z)-1-oxo-7,10,13-hexadecatrien-1-yl]oxy]propyl ester, (1S,5S)- [ACD/Index Name]
2-cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-pentenyl]-, (2S)-3-(β-D-galactopyranosyloxy)-2-[[(7Z,10Z,13Z)-1-oxo-7,10,13-hexadecatrienyl]oxy]propyl ester, (1S,5S)-
(2S)-1-(β-D-galactopyranosyloxy)-3-[(8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoyl)oxy]propan-2-yl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
(2S)-2-[[(7Z,10Z,13Z)-1-oxo-7,10,13-hexadecatrienyl]oxy]-3-[[1-oxo-8-[(1S,5S)-4-oxo-5-(2Z)-2-pentenyl-2-cyclopenten-1-yl]octyl]oxy]propyl (9CI)
1-((1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-β-D-galactosyl-sn-glycerol
1-(9S,13S-12-oxo-10,15Z-phytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-O-(β-D-galactosyl)-sn-glycerol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CMC_7536 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1,2-diacyl-3-(<stereo>beta</stereo>-<stereo>D</stereo>-galactosyl)-<ital>sn</ital>-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7<stereo>Z</stereo>,1 0<stereo>Z</stereo>,13<stereo>Z</stereo>)-hexadecatrienoyl respectively. ChEBI CHEBI:90577
      A 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,1; 0Z,13Z)-hexadecatrienoyl respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90577
      A 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. ChEBI CHEBI:90577

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 842.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.3±6.0 kJ/mol
Flash Point: 240.8±27.8 °C
Index of Refraction: 1.544
Molar Refractivity: 209.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 77984.16
ACD/KOC (pH 5.5): 110478.62
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 77983.65
ACD/KOC (pH 7.4): 110477.88
Polar Surface Area: 169 Å2
Polarizability: 83.2±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 664.7±5.0 cm3

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