ChemSpider 2D Image | (1R,1'R,5R,5'R,8'R,9'S,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1~5,9~.0~1,12~.0~4,11~.0~14,16~.0~16,21~]tricosane-19,12'-hexacyclo[9.6.2.0~1 ,8~.0~5,17~.0~9,14~.0~14,18~]nonadecane]-4(11),12-diene | C42H58N2O

(1R,1'R,5R,5'R,8'R,9'S,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosane-19,12'-hexacyclo[9.6.2.01 ,8.05,17.09,14.014,18]nonadecane]-4(11),12-diene

  • Molecular FormulaC42H58N2O
  • Average mass606.923 Da
  • Monoisotopic mass606.454895 Da
  • ChemSpider ID10246451

  • defined stereocentres - 12 of 16 defined stereocentres

More details:

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

(1R,1'R,5R,5'R,8'R,9'S,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosane-19,12'-hexacyclo[9.6.2.01 ,8.05,17.09,14.014,18]nonadecane]-4(11),12-diene [ACD/IUPAC Name]
STAPHIDINE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 178.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 8.48
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 193.95
ACD/KOC (pH 5.5): 103.31
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 329.61
ACD/KOC (pH 7.4): 175.57
Polar Surface Area: 16 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 481.0±5.0 cm3

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