ChemSpider 2D Image | (1R,3aS,4R,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-Hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-2-oxiranyl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-7-isopropyl-1-(methoxymethyl)-4,9 a-dimethyl-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) | C33H52O11

(1R,3aS,4R,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-Hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-2-oxiranyl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-4-yl}oxy)-7-isopropyl-1-(methoxymethyl)-4,9 a-dimethyl-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name)

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID61713249

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1R,3aS,4R,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-Hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-2-oxiranyl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-4-yl}oxy)-7-isopropyl-1-(methoxymethyl)-4,9 
a-dimethyl-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulen-1,5-diol (non-preferred name) [German] [ACD/IUPAC Name]
(1R,3aS,4R,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-Hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-2-oxiranyl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-4-yl}oxy)-7-isopropyl-1-(methoxymethyl)-4,9 
a-dimethyl-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) [ACD/IUPAC Name]
(1R,3aS,4R,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-Hydroxy-2-(méthoxyméthyl)-9-méthyl-9-[(2S)-2-oxiranyl]-3,7,10,11-tétraoxatricyclo[6.2.1.01,6]undéc-4-yl}oxy)-7-isopropyl-1-(méthoxyméthyl)-4,9 
a-diméthyl-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodécahydrodicyclopenta[a,d][8]annulène-1,5-diol (non-preferred name) [French] [ACD/IUPAC Name]
COTYLENIN A
CW7

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

Density: 1.3±0.1 g/cm3
Boiling Point: 728.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.5±6.0 kJ/mol
Flash Point: 394.5±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26704.69
ACD/KOC (pH 5.5): 51302.25
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26704.61
ACD/KOC (pH 7.4): 51302.08
Polar Surface Area: 138 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 477.4±5.0 cm3

Click to predict properties on the Chemicalize site


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