ChemSpider 2D Image | (3beta)-16,28-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranosiduronic acid | C54H88O23

(3β)-16,28-Dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-[β-D-galactopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)]-β-D-galactopyranosiduronic acid

  • Molecular FormulaC54H88O23
  • Average mass1105.263 Da
  • Monoisotopic mass1104.571655 Da
  • ChemSpider ID66191

  • defined stereocentres - 28 of 29 defined stereocentres

More details:

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

(3β)-16,28-Dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-[β-D-galactopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)]-β-D-galactopyranosiduronic acid [ACD/IUPAC Name]
(3β)-16,28-Dihydroxyolean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-[β-D-galactopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)]-β-D-galactopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-[β-D-galactopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)]-β-D-galactopyranosiduronique de (3β)-16,28-dihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
β-D-Galactopyranosiduronic acid, (3β)-16,28-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[O-β-D-galactopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)]- [ACD/Index Name]
(2S,3R,4S,5R,6R)-6-{[(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8-HYDROXY-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL]OXY}-4-HYDROXY-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}-5-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXANE-2-CARBOXYLIC ACID
(2S,3R,4S,5R,6R)-6-{[(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8-HYDROXY-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY}-4-HYDROXY-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}-5-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXANE-2-CARBOXYLIC ACID
4-18-00-05150 [Beilstein]
53078-36-7 [RN]
Primulasaure [German]
Primulic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0078553 [DBID]
NSC 409073 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 268.4±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 5.96
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 374 Å2
Polarizability: 106.4±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 749.0±5.0 cm3

Click to predict properties on the Chemicalize site


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