ChemSpider 2D Image | 2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylsuccinic acid (non-preferred name ) | C34H56O12

2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylsuccinic acid (non-preferred name )

  • Molecular FormulaC34H56O12
  • Average mass656.801 Da
  • Monoisotopic mass656.377197 Da
  • ChemSpider ID61713958

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2R,3R)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbernsteinsäure (non-prefe rred name) [German] [ACD/IUPAC Name]
(2R,3R)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylsuccinic acid (non-prefer red name) [ACD/IUPAC Name]
2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbernsteinsäure (non-preferred nam e) [German] [ACD/IUPAC Name]
2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylsuccinic acid (non-preferred name ) [ACD/IUPAC Name]
Acide (2R,3R)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-carboxy-17-éthyl-4,8-dihydroxy-3,7,11,13-tétraméthyl-6-oxo-16,18-nonadécadién-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-méthylsuccinique (non-pre ferred name) [French] [ACD/IUPAC Name]
Acide 2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-carboxy-17-éthyl-4,8-dihydroxy-3,7,11,13-tétraméthyl-6-oxo-16,18-nonadécadién-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-méthylsuccinique (non-preferred n ame) [French] [ACD/IUPAC Name]
D-erythro-Pentaric acid, 2-[(1R)-1-carboxyethyl]-2,4-dideoxy-, 5-[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxo-15,17-octadecadien-1-yl] ester [ACD/Index Name]
D-glycero-Pentaric acid, 2-(1-carboxyethyl)-2,4-dideoxy-, 5-[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxo-15,17-octadecadien-1-yl] ester, (2ξ)- [ACD/Index Name]
(2z)-2-[(1r)-3-{[(1r,2s,3r,6s,7s,10s,12s,15e,17e)-18-Carboxy-16-Ethyl-3,7-Dihydroxy-1,2,6,10,12-Pentamethyl-5-Oxooctadeca-15,17-Dien-1-Yl]oxy}-1-Hydroxy-3-Oxopropyl]-3-Methylbut-2-Enedioic Acid
B2B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 844.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.6±6.0 kJ/mol
Flash Point: 255.8±27.8 °C
Index of Refraction: 1.523
Molar Refractivity: 170.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 557.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement