ChemSpider 2D Image | (3S,4S,4aR,13bS,3'S,4'S,4a'R,13b'S)-11,11'-Sulfonylbis(3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazole-4-carboxylic acid) | C46H48N2O8S

(3S,4S,4aR,13bS,3'S,4'S,4a'R,13b'S)-11,11'-Sulfonylbis(3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazole-4-carboxylic acid)

  • Molecular FormulaC46H48N2O8S
  • Average mass788.947 Da
  • Monoisotopic mass788.313110 Da
  • ChemSpider ID40256640

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4S,4aR,13bS,3'S,4'S,4a'R,13b'S)-11,11'-Sulfonylbis(3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazol-4-carbonsäure) [German] [ACD/IUPAC Name]
(3S,4S,4aR,13bS,3'S,4'S,4a'R,13b'S)-11,11'-Sulfonylbis(3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazole-4-carboxylic acid) [ACD/IUPAC Name]
1H-Naphtho[2,1-b]carbazole-4-carboxylic acid, 11,11'-sulfonylbis[2,3,4,4a,5,6,8,13b-octahydro-3-hydroxy-4,13b-dimethyl-, (3S,4S,4aR,13bS,3'S,4'S,4'aR,13'bS)- [ACD/Index Name]
Acide (3S,4S,4aR,13bS,3'S,4'S,4a'R,13b'S)-11,11'-sulfonylbis(3-hydroxy-4,13b-diméthyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphto[2,1-b]carbazole-4-carboxylique) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 218.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 2971.72
ACD/KOC (pH 5.5): 1878.53
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 24.49
ACD/KOC (pH 7.4): 15.48
Polar Surface Area: 189 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 553.3±3.0 cm3

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