ChemSpider 2D Image | 2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(m ethoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-9-yl]ethyl formate | C34H52O12

2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(m ethoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-9-yl]ethyl formate

  • Molecular FormulaC34H52O12
  • Average mass652.769 Da
  • Monoisotopic mass652.345886 Da
  • ChemSpider ID25057134

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(m ;ethoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-9-yl]ethyl formate [ACD/IUPAC Name]
2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(m ;ethoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undec-9-yl]ethylformiat [German] [ACD/IUPAC Name]
Formiate de 2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-dihydroxy-3-isopropyl-9-(méthoxyméthyl)-6,10a-diméthyl-1,2,4,5,6,6a,7,8,9,10a-décahydrodicyclopenta[a,d][8]annulén-4-yl]oxy}-5- ;hydroxy-2-(méthoxyméthyl)-9-méthyl-3,7,10,11-tétraoxatricyclo[6.2.1.01,6]undéc-9-yl]éthyle [French] [ACD/IUPAC Name]
COTYLENIN A
CW1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 760.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.4±6.0 kJ/mol
Flash Point: 234.0±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 165.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13127.30
ACD/KOC (pH 5.5): 30858.72
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13127.25
ACD/KOC (pH 7.4): 30858.59
Polar Surface Area: 152 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 501.0±5.0 cm3

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