ChemSpider 2D Image | phytolaccagenic acid | C31H48O6

phytolaccagenic acid

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID10217452
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β)-3,23-Dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3,23-Dihydroxy-30-methoxy-30-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
54928-05-1 [RN]
Acide (3β)-3,23-dihydroxy-30-méthoxy-30-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,30-dioic acid, 3,23-dihydroxy-, 30-methyl ester, (3β)- [ACD/Index Name]
phytolaccagenic acid
(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Phytolaccinic acid

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

4L8N263YKD [DBID]
UNII:4L8N263YKD [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 194.1±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 2830.54
ACD/KOC (pH 5.5): 4940.19
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 45.07
ACD/KOC (pH 7.4): 78.66
Polar Surface Area: 104 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 431.0±5.0 cm3

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