ChemSpider 2D Image | (3beta,5alpha,6alpha,25S)-3-Hydroxyspirostan-6-yl 6-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside | C39H64O12

(3β,5α,6α,25S)-3-Hydroxyspirostan-6-yl 6-deoxy-3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside

  • Molecular FormulaC39H64O12
  • Average mass724.918 Da
  • Monoisotopic mass724.439758 Da
  • ChemSpider ID115284834

  • defined stereocentres - 23 of 23 defined stereocentres

More details:

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

(3β,5α,6α,25S)-3-Hydroxyspirostan-6-yl 6-deoxy-3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,5α,6α,25S)-3-Hydroxyspirostan-6-yl-6-desoxy-3-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-3-O-(6-désoxy-α-L-mannopyranosyl)-β-D-glucopyranoside de (3β,5α,6α,25S)-3-hydroxyspirostan-6-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3β,5α,6α,25S)-3-hydroxyspirostan-6-yl 6-deoxy-3-O-(6-deoxy-α-L-mannopyranosyl)- [ACD/Index Name]
(25S)-6α-[3-O-(α-L-Rhamnopyranosyl)-6-deoxy-β-D-glucopyranosyloxy]-5α-spirostane-3β-ol
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
184686-01-9 [RN]
Neochlorogenin 6-O-??-L-rhamnopyranosyl-(1??3)-??-D-quinovopyranoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 835.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.1±6.0 kJ/mol
Flash Point: 458.9±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 185.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1691.97
ACD/KOC (pH 5.5): 7120.01
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1691.95
ACD/KOC (pH 7.4): 7119.93
Polar Surface Area: 177 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 545.9±5.0 cm3

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