ChemSpider 2D Image | (3S,4aR,4bS,5aS,5bS,9aS,12aS,16bS,16cR,19aS)-5b-Hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propen-1-yl)-1,4a,4b,6,7,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5bH-[2]benzof uro[5,6-e][1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-13(8H)-one | C42H55NO7

(3S,4aR,4bS,5aS,5bS,9aS,12aS,16bS,16cR,19aS)-5b-Hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propen-1-yl)-1,4a,4b,6,7,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5bH-[2]benzof uro[5,6-e][1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-13(8H)-one

  • Molecular FormulaC42H55NO7
  • Average mass685.889 Da
  • Monoisotopic mass685.397827 Da
  • ChemSpider ID10134916

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(3S,4aR,4bS,5aS,5bS,9aS,12aS,16bS,16cR,19aS)-5b-Hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propen-1-yl)-1,4a,4b,6,7,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5bH-[2]benzof uro[5,6-e][1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-13(8H)-on [German] [ACD/IUPAC Name]
(3S,4aR,4bS,5aS,5bS,9aS,12aS,16bS,16cR,19aS)-5b-Hydroxy-1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propen-1-yl)-1,4a,4b,6,7,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5bH-[2]benzof uro[5,6-e][1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-13(8H)-one [ACD/IUPAC Name]
(3S,4aR,4bS,5aS,5bS,9aS,12aS,16bS,16cR,19aS)-5b-Hydroxy-1,1,10,10,12,12,16b,16c-octaméthyl-3-(2-méthyl-1-propén-1-yl)-1,4a,4b,6,7,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadécahydro-5bH-[2]benzof uro[5,6-e][1,3]dioxino[5'',4'':2',3']oxiréno[4',4a']chroméno[5',6':6,7]indéno[1,2-b]indol-13(8H)-one [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]isobenzofuro[5,6-e]indol-13(8H)-one, 1,4a,4b,5b,6,7a,9,9a,10,12,12a,16,16b,16c,17,18,18a,19a-octadecahydro-5b-hydroxy -1,1,10,10,12,12,16b,16c-octamethyl-3-(2-methyl-1-propen-1-yl)-, (3S,4aR,4bS,5aS,5bS,9aS,12aS,16bS,16cR,19aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 189.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 9.51
ACD/LogD (pH 5.5): 8.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1101678.00
ACD/LogD (pH 7.4): 8.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1101678.00
Polar Surface Area: 103 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 527.2±5.0 cm3

Click to predict properties on the Chemicalize site


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