ChemSpider 2D Image | bacteriohopanetetrol | C35H62O4

bacteriohopanetetrol

  • Molecular FormulaC35H62O4
  • Average mass546.864 Da
  • Monoisotopic mass546.464783 Da
  • ChemSpider ID9664487

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-1,2,3,4-octanetetrol [ACD/IUPAC Name]
(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexaméthylicosahydro-1H-cyclopenta[a]chrysén-3-yl]-1,2,3,4-octanetétrol [French] [ACD/IUPAC Name]
(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-1,2,3,4-octantetrol [German] [ACD/IUPAC Name]
1,2,3,4-Octanetetrol, 7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-eicosahydro-5a,5b,8,8,11a,13b-hexamethyl-1H-cyclopenta[a]chrysen-3-yl]-, (2S,3R,4R,7R)- [ACD/Index Name]
bacteriohopane-32,33,34,35-tetrol
bacteriohopanetetrol
(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (non-preferred name)
(2S,3S,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
(32R,33R,34S)-32,33,34,35-bacteriohopanetetrol
32,33,34,35-bacteriohopanetetrol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 646.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 253.0±24.7 °C
Index of Refraction: 1.527
Molar Refractivity: 159.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.92
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 864902.94
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 864902.00
Polar Surface Area: 81 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 519.8±3.0 cm3

Click to predict properties on the Chemicalize site


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