ChemSpider 2D Image | 2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS,12S)-5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl a cetate | C27H36O8

2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS,12S)-5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl a cetate

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID58782078

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS,12S)-5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl a cetate [ACD/IUPAC Name]
2-[(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS,12S)-5,12-Dihydroxy-4a,6a-dimethyl-2-oxo-8-propyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl-a cetat [German] [ACD/IUPAC Name]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 6b-[2-(acetyloxy)acetyl]-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5,12-dihydroxy-4a,6a-dimethyl-8-propyl-, (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS, 12S)- [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: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 214.4±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.99
ACD/KOC (pH 5.5): 698.19
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 65.99
ACD/KOC (pH 7.4): 698.19
Polar Surface Area: 119 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 372.0±5.0 cm3

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