ChemSpider 2D Image | (3beta,9xi,16beta)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl 3-O-(6-deoxy-beta-D-glucopyranosyl)-beta-D-galactopyranoside | C42H68O13

(3β,9ξ,16β)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl 3-O-(6-deoxy-β-D-glucopyranosyl)-β-D-galactopyranoside

  • Molecular FormulaC42H68O13
  • Average mass780.982 Da
  • Monoisotopic mass780.466003 Da
  • ChemSpider ID2342103

  • defined stereocentres - 18 of 19 defined stereocentres

More details:

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

(3β,9ξ,16β)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl 3-O-(6-deoxy-β-D-glucopyranosyl)-β-D-galactopyranoside [ACD/IUPAC Name]
(3β,9ξ,16β)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl-3-O-(6-desoxy-β-D-glucopyranosyl)-β-D-galactopyranosid [German] [ACD/IUPAC Name]
3-O-(6-Désoxy-β-D-glucopyranosyl)-β-D-galactopyranoside de (3β,9ξ,16β)-16,23,28-trihydroxyoléana-11,13(18)-dién-3-yle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (3β,9ξ,16β)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 3-O-(6-deoxy-β-D-glucopyranosyl)- [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4AR,6AR,6BS,8S,8AS,14BS)-8-HYDROXY-4,8A-BIS(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,14A-DODECAHYDROPICEN-3-YL]OXY}-3,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-4-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL
58558-08-0 [RN]
Saikosapanin B1
Saikosaponin B1
Saikosaponin B2
Saikosaponin-B1
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 909.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.2±6.0 kJ/mol
Flash Point: 504.1±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 202.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6202.59
ACD/KOC (pH 5.5): 18031.74
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6202.56
ACD/KOC (pH 7.4): 18031.64
Polar Surface Area: 219 Å2
Polarizability: 80.1±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 576.2±5.0 cm3

Click to predict properties on the Chemicalize site


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