ChemSpider 2D Image | (1S,2R,7S,10R,16S,17R,20R)-16-Hydroxy-2,6,6,10,16-pentamethyl-17-(2-methyl-1-propen-1-yl)-19,21-dioxahexacyclo[18.2.1.0~1,14~.0~2,11~.0~5,10~.0~15,20~]tricos-7-yl 3-O-[(5xi)-D-xylo-hexopyranosyl]-D-gl ucopyranoside | C42H68O14

(1S,2R,7S,10R,16S,17R,20R)-16-Hydroxy-2,6,6,10,16-pentamethyl-17-(2-methyl-1-propen-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-7-yl 3-O-[(5ξ)-D-xylo-hexopyranosyl]-D-gl ucopyranoside

  • Molecular FormulaC42H68O14
  • Average mass796.981 Da
  • Monoisotopic mass796.460938 Da
  • ChemSpider ID28283147

  • defined stereocentres - 14 of 21 defined stereocentres

More details:

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(1S,2R,7S,10R,16S,17R,20R)-16-Hydroxy-2,6,6,10,16-pentamethyl-17-(2-methyl-1-propen-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-7-yl 3-O-[(5ξ)-D-xylo-hexopyranosyl]-D-gl 
ucopyranoside [ACD/IUPAC Name]
(1S,2R,7S,10R,16S,17R,20R)-16-Hydroxy-2,6,6,10,16-pentamethyl-17-(2-methyl-1-propen-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-7-yl-3-O-[(5ξ)-D-xylo-hexopyranosyl]-D-gl 
ucopyranosid [German] [ACD/IUPAC Name]
3-O-[(5ξ)-D-xylo-Hexopyranosyl]-D-glucopyranoside de (1S,2R,7S,10R,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentaméthyl-17-(2-méthyl-1-propén-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015 ,20]tricos-7-yle [French] [ACD/IUPAC Name]
D-Glucopyranoside, (1S,2R,4aR,6aS,6bR,10S,12aR)-hexadecahydro-1-hydroxy-1,6b,9,9,12a-pentamethyl-2-(2-methyl-1-propen-1-yl)-4a,6a-methano-1H,6H-phenanthro[2,1-d]pyrano[2,3-b]pyran-10-yl 3-O-[(5ξ)-D-x ylo-hexopyranosyl]- [ACD/Index Name]
bacopaside N2

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

Density: 1.4±0.1 g/cm3
Boiling Point: 914.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.9±6.0 kJ/mol
Flash Point: 506.7±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 202.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.77
ACD/KOC (pH 5.5): 2771.30
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.77
ACD/KOC (pH 7.4): 2771.26
Polar Surface Area: 217 Å2
Polarizability: 80.2±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 580.1±5.0 cm3

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