ChemSpider 2D Image | (4bR,5R,8R,10S,10aS,12aR)-4b,7,7,10a,12a-Pentamethyl-1,3-dioxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromene-5,8,10-triyl triacetate | C28H38O9

(4bR,5R,8R,10S,10aS,12aR)-4b,7,7,10a,12a-Pentamethyl-1,3-dioxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromene-5,8,10-triyl triacetate

  • Molecular FormulaC28H38O9
  • Average mass518.596 Da
  • Monoisotopic mass518.251587 Da
  • ChemSpider ID5140826

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(4bR,5R,8R,10S,10aS,12aR)-4b,7,7,10a,12a-Pentamethyl-1,3-dioxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromen-5,8,10-triyl-triacetat [German] [ACD/IUPAC Name]
(4bR,5R,8R,10S,10aS,12aR)-4b,7,7,10a,12a-Pentamethyl-1,3-dioxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isochromene-5,8,10-triyl triacetate [ACD/IUPAC Name]
1H-Phenanthro[2,1-c]pyran-1,3(4bH)-dione, 5,8,10-tris(acetyloxy)-5,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-4b,7,7,10a,12a-pentamethyl-, (4bR,5R,8R,10S,10aS,12aR)- [ACD/Index Name]
Triacétate de (4bR,5R,8R,10S,10aS,12aR)-4b,7,7,10a,12a-pentaméthyl-1,3-dioxo-3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tétradécahydro-1H-naphto[2,1-f]isochromène-5,8,10-triyle [French] [ACD/IUPAC Name]

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

DivK1c_006495 [DBID]
KBio1_001439 [DBID]
KBio2_001063 [DBID]
KBio2_003631 [DBID]
KBio2_006199 [DBID]
KBioGR_001672 [DBID]
KBioSS_001063 [DBID]
SpecPlus_000399 [DBID]
Spectrum_000583 [DBID]
Spectrum4_001376 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 244.4±30.2 °C
Index of Refraction: 1.538
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 544.87
ACD/KOC (pH 5.5): 3164.03
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.87
ACD/KOC (pH 7.4): 3164.03
Polar Surface Area: 122 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 417.8±5.0 cm3

Click to predict properties on the Chemicalize site


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