ChemSpider 2D Image | (2S,4R,9beta,16alpha)-2,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl 2-O-acetyl-6-deoxyhexopyranosid-3-ulose | C38H54O12

(2S,4R,9β,16α)-2,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl 2-O-acetyl-6-deoxyhexopyranosid-3-ulose

  • Molecular FormulaC38H54O12
  • Average mass702.828 Da
  • Monoisotopic mass702.361511 Da
  • ChemSpider ID252341
  • defined stereocentres - 9 of 13 defined stereocentres


More details:






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

(2S,4R,9β,16α)-2,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl 2-O-acetyl-6-deoxyhexopyranosid-3-ulose [ACD/IUPAC Name]
(2S,4R,9β,16α)-2,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-16-yl-2-O-acetyl-6-desoxyhexopyranosid-3-ulose [German] [ACD/IUPAC Name]
2-O-Acétyl-6-désoxyhexopyranosid-3-ulose de (2S,4R,9β,16α)-2,20,25-trihydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-16-yle [French] [ACD/IUPAC Name]
Estr-5-ene-3,11-dione, 16-[(2-O-acetyl-6-deoxyhexopyranosyl-3-ulose)oxy]-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-hydroxy-4,4,9,14-tetramethyl-, (2β,9β,10α,16α,17β)- [ACD/Index Name]

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

NCI60_000964 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 825.5±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: 248.9±27.8 °C
Index of Refraction: 1.579
Molar Refractivity: 179.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.26
ACD/KOC (pH 5.5): 408.98
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.25
ACD/KOC (pH 7.4): 408.94
Polar Surface Area: 194 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 538.8±5.0 cm3

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