ChemSpider 2D Image | (3S,3aR,5aR,5bR,8aR,9aS,13aR,14aS,14bS,15aS,15bS)-3,5b,14a-Trihydroxy-3,3a,13a,14b-tetramethyl-3,3a,5,5a,5b,6,7,7a,7b,8,8a,13a,13b,14,14a,14b,15a,15b-octadecahydro-2H-cyclopenta[de]furo[2',3':5,6]pyra no[4,3-b]oxireno[4,4a]naphtho[2,1-g]chromene-2,13(10H)-dione | C28H36O9

(3S,3aR,5aR,5bR,8aR,9aS,13aR,14aS,14bS,15aS,15bS)-3,5b,14a-Trihydroxy-3,3a,13a,14b-tetramethyl-3,3a,5,5a,5b,6,7,7a,7b,8,8a,13a,13b,14,14a,14b,15a,15b-octadecahydro-2H-cyclopenta[de]furo[2',3':5,6]pyra no[4,3-b]oxireno[4,4a]naphtho[2,1-g]chromene-2,13(10H)-dione

  • Molecular FormulaC28H36O9
  • Average mass516.580 Da
  • Monoisotopic mass516.235962 Da
  • ChemSpider ID9708440

  • defined stereocentres - 11 of 14 defined stereocentres

More details:

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

(3S,3aR,5aR,5bR,8aR,9aS,13aR,14aS,14bS,15aS,15bS)-3,5b,14a-Trihydroxy-3,3a,13a,14b-tetramethyl-3,3a,5,5a,5b,6,7,7a,7b,8,8a,13a,13b,14,14a,14b,15a,15b-octadecahydro-2H-cyclopenta[de]furo[2',3':5,6]pyra no[4,3-b]oxireno[4,4a]naphtho[2,1-g]chromen-2,13(10H)-dion [German] [ACD/IUPAC Name]
(3S,3aR,5aR,5bR,8aR,9aS,13aR,14aS,14bS,15aS,15bS)-3,5b,14a-Trihydroxy-3,3a,13a,14b-tetramethyl-3,3a,5,5a,5b,6,7,7a,7b,8,8a,13a,13b,14,14a,14b,15a,15b-octadecahydro-2H-cyclopenta[de]furo[2',3':5,6]pyra no[4,3-b]oxireno[4,4a]naphtho[2,1-g]chromene-2,13(10H)-dione [ACD/IUPAC Name]
(3S,3aR,5aR,5bR,8aR,9aS,13aR,14aS,14bS,15aS,15bS)-3,5b,14a-Trihydroxy-3,3a,13a,14b-tétraméthyl-3,3a,5,5a,5b,6,7,7a,7b,8,8a,13a,13b,14,14a,14b,15a,15b-octadécahydro-2H-cyclopenta[de]furo[2',3':5,6]pyra no[4,3-b]oxiréno[4,4a]naphto[2,1-g]chromène-2,13(10H)-dione [French] [ACD/IUPAC Name]
2H-Furo[3,2-b]oxireno[4'',4a'']naphth[2'',1'':4',5']indeno[1',7':4,5,6]pyrano[2,3-d]pyran-2,13(10H)-dione, 3,3a,5,5a,5b,6,7,7a,7b,8,8a,13a,13b,14,14a,14b,15a,15b-octadecahydro-3,5b,14a-trihydroxy-3,3a ,13a,14b-tetramethyl-, (3S,3aR,5aR,5bR,8aR,9aS,13aR,14aS,14bS,15aS,15bS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 737.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.7±6.0 kJ/mol
Flash Point: 247.5±26.4 °C
Index of Refraction: 1.654
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.83
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.83
Polar Surface Area: 135 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 346.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement