ChemSpider 2D Image | (3S,4S,4aR,13bS)-7-{[(3S,4S,4aR,13bS)-4-Carboxy-3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazol-11-yl]sulfonyl}-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)-7-{[(3S,4S,4aR,13bS)-4-Carboxy-3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazol-11-yl]sulfonyl}-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 ID40256641

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4S,4aR,13bS)-7-{[(3S,4S,4aR,13bS)-4-Carboxy-3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazol-11-yl]sulfonyl}-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)-7-{[(3S,4S,4aR,13bS)-4-Carboxy-3-hydroxy-4,13b-dimethyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazol-11-yl]sulfonyl}-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, 7-[[(3S,4S,4aR,13bS)-4-carboxy-2,3,4,4a,5,6,8,13b-octahydro-3-hydroxy-4,13b-dimethyl-1H-naphtho[2,1-b]carbazol-11-yl]sulfonyl]-2,3,4,4a,5,6,8,13b-octahydr o-3-hydroxy-4,13b-dimethyl-, (3S,4S,4aR,13bS)- [ACD/Index Name]
Acide (3S,4S,4aR,13bS)-7-{[(3S,4S,4aR,13bS)-4-carboxy-3-hydroxy-4,13b-diméthyl-2,3,4,4a,5,6,8,13b-octahydro-1H-naphto[2,1-b]carbazol-11-yl]sulfonyl}-3-hydroxy-4,13b-diméthyl-2,3,4,4a,5,6,8,13b-octahyd ro-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): 2895.51
ACD/KOC (pH 5.5): 1788.48
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 26.50
ACD/KOC (pH 7.4): 16.37
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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