ChemSpider 2D Image | (2R,3S,3aR,4aS,4bS,7dR,8R,9aR,14bS,14cR,16aS)-12-Chloro-8-(2-hydroxy-2-propanyl)-2-isopropenyl-14b,14c-dimethyl-10-methylene-3,3a,6,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-2H,4bH-cyclobuta[5,
6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol | C37H44ClNO6

(2R,3S,3aR,4aS,4bS,7dR,8R,9aR,14bS,14cR,16aS)-12-Chloro-8-(2-hydroxy-2-propanyl)-2-isopropenyl-14b,14c-dimethyl-10-methylene-3,3a,6,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-2H,4bH-cyclobuta[5, 6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol

  • Molecular FormulaC37H44ClNO6
  • Average mass634.201 Da
  • Monoisotopic mass633.285706 Da
  • ChemSpider ID75586098
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2R,3S,3aR,4aS,4bS,7dR,8R,9aR,14bS,14cR,16aS)-12-Chlor-8-(2-hydroxy-2-propanyl)-2-isopropenyl-14b,14c-dimethyl-10-methylen-3,3a,6,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-2H,4bH-cyclobuta[5,6] benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-3,4b,7d(5H)-triol [German] [ACD/IUPAC Name]
(2R,3S,3aR,4aS,4bS,7dR,8R,9aR,14bS,14cR,16aS)-12-Chloro-8-(2-hydroxy-2-propanyl)-2-isopropenyl-14b,14c-dimethyl-10-methylene-3,3a,6,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-2H,4bH-cyclobuta[5, 6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol [ACD/IUPAC Name]
(2R,3S,3aR,4aS,4bS,7dR,8R,9aR,14bS,14cR,16aS)-12-Chloro-8-(2-hydroxy-2-propanyl)-2-isopropényl-14b,14c-diméthyl-10-méthylène-3,3a,6,8,9,9a,10,11,14,14b,14c,15,16,16a-tétradécahydro-2H,4bH-cyclobuta[5, 6]benzo[1,2-e]oxiréno[4',4a']chroméno[5',6':6,7]indéno[1,2-b]indole-3,4b,7d(5H)-triol [French] [ACD/IUPAC Name]
2H,6H-Cyclobuta[5,6]benz[1,2-e]oxireno[4',4a']-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H,8H)-triol, 12-chloro-3,3a,9,9a,10,11,14,14b,14c,15,16,16a-dodecahydro-8-(1-hydroxy-1-methylethyl)- 14b,14c-dimethyl-10-methylene-2-(1-methylethenyl)-, (2R,3S,3aR,4aS,4bS,7dR,8R,9aR,14bS,14cR,16aS)- [ACD/Index Name]
Thomitrem A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 171.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13772.58
ACD/KOC (pH 5.5): 31937.09
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13772.55
ACD/KOC (pH 7.4): 31937.02
Polar Surface Area: 118 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 442.4±5.0 cm3

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