ChemSpider 2D Image | COTYLENIN A | C33H50O11

COTYLENIN A

  • Molecular FormulaC33H50O11
  • Average mass622.744 Da
  • Monoisotopic mass622.335327 Da
  • ChemSpider ID35033619

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,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)-4,9a 
-dimethyl-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulen-1,5-diol (non-preferred name) [German] [ACD/IUPAC Name]
(1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,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)-4,9a 
-dimethyl-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) [ACD/IUPAC Name]
(1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,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)-4,9a 
-diméthyl-1,2,3,3a,4,5,6,8,9,9a-décahydrodicyclopenta[a,d][8]annulène-1,5-diol (non-preferred name) [French] [ACD/IUPAC Name]
(1R,3as,4R,5R,6R,9ar,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicy
12708-37-1 [RN]
COTYLENIN A
(1r,3as,4r,5r,6r,9ar,10e)-6-({(1s,2r,4s,5r,6r,8s,9s)-5-Hydroxy-2-(Methoxymethyl)-9-Methyl-9-[(2s)-Oxiran-2-Yl]-3,7,10,11-Tetraoxatricyclo[6.2.1.01,6]undec-4-Yl}oxy)-1-(Methoxymethyl)-4,9a-Dimethyl-7-(Propan-2-Yl)-1,2,3,3a,4,5,6,8,9,9a-Decahydrodicyclopenta[a,D][8]annulene-1,5-Diol
1F5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.6±6.0 kJ/mol
Flash Point: 403.0±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 158.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19419.88
ACD/KOC (pH 5.5): 40842.57
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19419.80
ACD/KOC (pH 7.4): 40842.39
Polar Surface Area: 138 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 470.0±5.0 cm3

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