ChemSpider 2D Image | Phytolaccoside B | C36H56O11

Phytolaccoside B

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID390513
  • defined stereocentres - 15 of 15 defined stereocentres


More details:






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

(2β,3β)-2,23-Dihydroxy-30-methoxy-30-oxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β)-2,23-Dihydroxy-30-methoxy-30-oxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β)-2,23-dihydroxy-30-méthoxy-30-oxo-3-(β-D-xylopyranosyloxy)oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,30-dioic acid, 2,23-dihydroxy-3-(β-D-xylopyranosyloxy)-, 30-methyl ester, (2β,3β)- [ACD/Index Name]
Phytolaccoside B
(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-((2S,3R,4S,5R)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-yloxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(2S,4AR,6AS,6BR,8AR,9R,10R,11S,12AR,12BR,14BS)-11-HYDROXY-9-(HYDROXYMETHYL)-2-(METHOXYCARBONYL)-2,6A,6B,9,12A-PENTAMETHYL-10-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
[60820-94-2]
60820-94-2 [RN]
CHEMBL258392
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08968 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.3±6.0 kJ/mol
Flash Point: 237.0±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 170.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 304.27
ACD/KOC (pH 5.5): 991.38
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 4.86
ACD/KOC (pH 7.4): 15.83
Polar Surface Area: 183 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 498.9±5.0 cm3

Click to predict properties on the Chemicalize site






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