ChemSpider 2D Image | (2S,3S,4R,5S,6S)-6-({(7S)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid ( non-preferred name) | C41H70O10

(2S,3S,4R,5S,6S)-6-({(7S)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid ( non-preferred name)

  • Molecular FormulaC41H70O10
  • Average mass722.989 Da
  • Monoisotopic mass722.496887 Da
  • ChemSpider ID78445005

  • defined stereocentres - 10 of 18 defined stereocentres

More details:

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

(2S,3S,4R,5S,6S)-6-({(7S)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäure (non- preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4R,5S,6S)-6-({(7S)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid ( non-preferred name) [ACD/IUPAC Name]
Acide (2S,3S,4R,5S,6S)-6-({(7S)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexaméthylicosahydro-1H-cyclopenta[a]chrysén-3-yl]-2,3,4-trihydroxyoctyl}oxy)-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxyliq ue (non-preferred name) [French] [ACD/IUPAC Name]
α-D-Altropyranosiduronic acid, (7S)-7-[(5aR,5bR,11aS,13bS)-eicosahydro-5a,5b,8,8,11a,13b-hexamethyl-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl [ACD/Index Name]
35‐O‐α‐altruronopyranosylbacteriohopanetetrol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 845.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.8±6.0 kJ/mol
Flash Point: 248.9±27.8 °C
Index of Refraction: 1.579
Molar Refractivity: 193.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 8.60
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 26.36
ACD/KOC (pH 5.5): 57.29
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 7.32
Polar Surface Area: 177 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 582.9±5.0 cm3

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