Found 1 result

Search term: 128442594 (Found by CSID)
ChemSpider 2D Image | (3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-11-[(2R)-3-Chloro-2-hydroxy-3-methylbutyl]-3-[(2S)-3,3-dimethyl-2-oxiranyl]-1,1,13b,13c-tetramethyl-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydr o-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol | C37H50ClNO7

(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-11-[(2R)-3-Chloro-2-hydroxy-3-methylbutyl]-3-[(2S)-3,3-dimethyl-2-oxiranyl]-1,1,13b,13c-tetramethyl-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydr o-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol

  • Molecular FormulaC37H50ClNO7
  • Average mass656.248 Da
  • Monoisotopic mass655.327576 Da
  • ChemSpider ID128442594

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-11-[(2R)-3-Chlor-2-hydroxy-3-methylbutyl]-3-[(2S)-3,3-dimethyl-2-oxiranyl]-1,1,13b,13c-tetramethyl-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro -5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol [German] [ACD/IUPAC Name]
(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-11-[(2R)-3-Chloro-2-hydroxy-3-methylbutyl]-3-[(2S)-3,3-dimethyl-2-oxiranyl]-1,1,13b,13c-tetramethyl-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydr o-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol [ACD/IUPAC Name]
(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-11-[(2R)-3-Chloro-2-hydroxy-3-méthylbutyl]-3-[(2S)-3,3-diméthyl-2-oxiranyl]-1,1,13b,13c-tétraméthyl-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tétradécahydr o-5bH-[1,3]dioxino[5'',4'':2',3']oxiréno[4',4a']chroméno[5',6':6,7]indéno[1,2-b]indol-5b-ol [French] [ACD/IUPAC Name]
7H-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4a'][1]benzopyrano[5',6':6,7]indeno[1,2-b]indole-11-ethanol, α-(1-chloro-1-methylethyl)-3-[(2S)-3,3-dimethyloxiranyl]-1,4a,4b,5b,6,7a,8,13,13b,13c,14,15,15 a,16a-tetradecahydro-5b-hydroxy-1,1,13b,13c-tetramethyl-, (αR,3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4567190/

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: 1.640
Molar Refractivity: 174.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37946.91
ACD/KOC (pH 5.5): 65971.73
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37946.99
ACD/KOC (pH 7.4): 65971.88
Polar Surface Area: 109 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 484.8±5.0 cm3

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