ChemSpider 2D Image | (1S,5R,7R,10S,14R,15S,16S,20R,25S,28R)-7,14,28-Trihydroxy-6,6,10,14,21,21,25,28-octamethylheptacyclo[14.10.2.0~2,11~.0~2,15~.0~5,10~.0~17,26~.0~20,25~]octacosa-11,17(26)-diene-13,22,27-trione | C36H50O6

(1S,5R,7R,10S,14R,15S,16S,20R,25S,28R)-7,14,28-Trihydroxy-6,6,10,14,21,21,25,28-octamethylheptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,22,27-trione

  • Molecular FormulaC36H50O6
  • Average mass578.779 Da
  • Monoisotopic mass578.360718 Da
  • ChemSpider ID8897263

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1S,5R,7R,10S,14R,15S,16S,20R,25S,28R)-7,14,28-Trihydroxy-6,6,10,14,21,21,25,28-octamethylheptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-dien-13,22,27-trion [German] [ACD/IUPAC Name]
(1S,5R,7R,10S,14R,15S,16S,20R,25S,28R)-7,14,28-Trihydroxy-6,6,10,14,21,21,25,28-octamethylheptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,22,27-trione [ACD/IUPAC Name]
(1S,5R,7R,10S,14R,15S,16S,20R,25S,28R)-7,14,28-Trihydroxy-6,6,10,14,21,21,25,28-octaméthylheptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diène-13,22,27-trione [French] [ACD/IUPAC Name]
8,15-Ethano-2H-benzo[a]naphth[1,2-k]anthracene-6,12,18(1H,11H)-trione, 3,4,4a,7,7a,8,9,10,10a,13,14,14a,15,16,17,17a-hexadecahydro-2,7,19-trihydroxy-1,1,4a,7,11,11,14a,19-octamethyl-, (2R,4aS,7R,7aS,8 S,10aR,14aS,15S,17aR,19R)- [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: 735.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.5±6.0 kJ/mol
Flash Point: 412.6±29.4 °C
Index of Refraction: 1.607
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8062.78
ACD/KOC (pH 5.5): 21769.70
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8062.56
ACD/KOC (pH 7.4): 21769.10
Polar Surface Area: 112 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 459.1±5.0 cm3

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