ChemSpider 2D Image | (2S)-6-[(2R,2'R,4'aS,6'R)-2',4-dihydroxy-1',1',4'a,6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[4,5-g]isoindole-2,5'-decalin]-7-yl]-2-[(2R,2'S,3'R,4'aS,6'R)-2',3',4-trihydroxy-1',1',4'a,6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[4,5-g]isoindole-2,5'-decalin]-7-yl]hexanoic acid | C52H70N2O11

(2S)-6-[(2R,2'R,4'aS,6'R)-2',4-dihydroxy-1',1',4'a,6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[4,5-g]isoindole-2,5'-decalin]-7-yl]-2-[(2R,2'S,3'R,4'aS,6'R)-2',3',4-trihydroxy-1',1',4'a,6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[4,5-g]isoindole-2,5'-decalin]-7-yl]hexanoic acid

  • Molecular FormulaC52H70N2O11
  • Average mass899.119 Da
  • Monoisotopic mass898.497986 Da
  • ChemSpider ID8685359

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

Stachybocin B

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 241.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 517.15
ACD/KOC (pH 5.5): 747.36
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 19.13
ACD/KOC (pH 7.4): 27.64
Polar Surface Area: 198 Å2
Polarizability: 95.5±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 646.3±5.0 cm3

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