ChemSpider 2D Image | (9beta,10alpha,16alpha,22S,23S)-22,23-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxo-16,23:22,25-diepoxy-19-norcholesta-1,5-dien-2-yl beta-D-allopyranoside | C36H52O12

(9β,10α,16α,22S,23S)-22,23-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxo-16,23:22,25-diepoxy-19-norcholesta-1,5-dien-2-yl β-D-allopyranoside

  • Molecular FormulaC36H52O12
  • Average mass676.791 Da
  • Monoisotopic mass676.345886 Da
  • ChemSpider ID28289355

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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(9β,10α,16α,22S,23S)-22,23-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxo-16,23:22,25-diepoxy-19-norcholesta-1,5-dien-2-yl β-D-allopyranoside [ACD/IUPAC Name]
(9β,10α,16α,22S,23S)-22,23-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxo-16,23:22,25-diepoxy-19-norcholesta-1,5-dien-2-yl-β-D-allopyranosid [German] [ACD/IUPAC Name]
Furo[3,2-b]naphth[2',1':4,5]indeno[1,2-e]pyran-2,5-dione, 3-(β-D-allopyranosyloxy)-1,4a,4b,6,6a,6b,7,7a,9,10,10a,11a,12,12a,12b,13-hexadecahydro-7a,10a-dihydroxy-1,1,4b,6a,7,9,9,12a-octamethyl-, (4 aR,4bR,6aR,6bR,7S,7aS,10aS,11aR,12aS,12bS)- [ACD/Index Name]
β-D-Allopyranoside de (9β,10α,16α,22S,23S)-22,23-dihydroxy-4,4,9,14-tétraméthyl-3,11-dioxo-16,23:22,25-diépoxy-19-norcholesta-1,5-dién-2-yle [French] [ACD/IUPAC Name]
(16a,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihxydroxycucurbita-1,5-diene-3,11-dione 2-O-b-D-glucopyranoside

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

Density: 1.4±0.1 g/cm3
Boiling Point: 825.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.5±6.0 kJ/mol
Flash Point: 254.8±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 170.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.59
ACD/KOC (pH 5.5): 625.47
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.58
ACD/KOC (pH 7.4): 625.42
Polar Surface Area: 192 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 480.2±5.0 cm3

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