ChemSpider 2D Image | (2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-2-Hydroxy-1,1,7a,8,12a-pentamethyl-10-oxooctadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-7-yl acetate | C28H42O5

(2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-2-Hydroxy-1,1,7a,8,12a-pentamethyl-10-oxooctadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-7-yl acetate

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID30844146
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-2-Hydroxy-1,1,7a,8,12a-pentamethyl-10-oxooctadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-7-yl acetate [ACD/IUPAC Name]
(2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-2-Hydroxy-1,1,7a,8,12a-pentamethyl-10-oxooctadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-7-yl-acetat [German] [ACD/IUPAC Name]
5H-Cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10(2H)-one, 7-(acetyloxy)hexadecahydro-2-hydroxy-1,1,7a,8,12a-pentamethyl-, (2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)- [ACD/Index Name]
Acétate de (2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-2-hydroxy-1,1,7a,8,12a-pentaméthyl-10-oxooctadécahydrocyclopropa[1',8a']naphto[2',1':4,5]indéno[2,1-b]pyran-7-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 574.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 185.0±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2184.41
ACD/KOC (pH 5.5): 8548.53
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2184.41
ACD/KOC (pH 7.4): 8548.53
Polar Surface Area: 73 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 383.6±5.0 cm3

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