ChemSpider 2D Image | (3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-({[(4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-Dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4 S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)t | C60H94O30

(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-({[(4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-Dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4 S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)t

  • Molecular FormulaC60H94O30
  • Average mass1295.370 Da
  • Monoisotopic mass1294.583008 Da
  • ChemSpider ID24619263

  • defined stereocentres - 31 of 31 defined stereocentres

More details:

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

(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-({[(4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-Dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4 S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)t [ACD/IUPAC Name]
(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-({[(4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-Dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy dro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]carbonyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4 S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)t [German] [ACD/IUPAC Name]
Acide (3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-({[(4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexaméthyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)t étrahydro-2H-pyran-2-yl]oxy}carbonyl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picényl]carbonyl}oxy)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]méthoxy}-3,4-dihydroxy-5-{[(2 S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymé [French] [ACD/IUPAC Name]
23-O-β-D-glucopyranosyl-3β,16α-dihydroxyolean-12-en-23α,28β-dioic acid 28-O-{[β-D-glucopyranosyl(1->2)][β-D-6-O-((3S)-3-hydroxyl-3-methylglutaryl)glucopyranosyl(1->6)]}-β-D-glucopyranoside
DIANVERSICOSIDE A
  • Miscellaneous

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 302.9±0.4 cm3
#H bond acceptors: 30
#H bond donors: 17
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 495 Å2
Polarizability: 120.1±0.5 10-24cm3
Surface Tension: 91.0±5.0 dyne/cm
Molar Volume: 831.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement