ChemSpider 2D Image | (3beta,15alpha,16alpha,22alpha)-22-[(2Z)-2-Hexenoyloxy]-15,16,28-trihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-g lucopyranosiduronic acid | C60H96O26

(3β,15α,16α,22α)-22-[(2Z)-2-Hexenoyloxy]-15,16,28-trihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-g lucopyranosiduronic acid

  • Molecular FormulaC60H96O26
  • Average mass1233.389 Da
  • Monoisotopic mass1232.619019 Da
  • ChemSpider ID28527341

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 31 of 31 defined stereocentres

More details:

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

(3β,15α,16α,22α)-22-[(2Z)-2-Hexenoyloxy]-15,16,28-trihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->;2)]-β-D-g ;lucopyranosiduronic acid [ACD/IUPAC Name]
(3β,15α,16α,22α)-22-[(2Z)-2-Hexenoyloxy]-15,16,28-trihydroxyolean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D- ;glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Hexenoic acid, (3β,15α,16α,22α)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->3)-O-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy]-15,16,28-t ;rihydroxyolean-12-en-22-yl ester, (2Z)- [ACD/Index Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronique de (3β,15α,16α,22α)-22-[(2Z)-2-hexenoyloxy]-15,1 ;6,28-trihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]

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: 1.633
Molar Refractivity: 299.5±0.4 cm3
#H bond acceptors: 26
#H bond donors: 15
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 421 Å2
Polarizability: 118.7±0.5 10-24cm3
Surface Tension: 80.5±5.0 dyne/cm
Molar Volume: 838.4±5.0 cm3

Click to predict properties on the Chemicalize site


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