ChemSpider 2D Image | pedilstatin | C30H40O7

pedilstatin

  • Molecular FormulaC30H40O7
  • Average mass512.634 Da
  • Monoisotopic mass512.277405 Da
  • ChemSpider ID558784

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-2,4-octadienoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-(2Z,4E)-2,4-octadienoat [German] [ACD/IUPAC Name]
(2Z,4E)-2,4-Octadiénoate de (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acétoxy-7b-hydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulén-9 -yle [French] [ACD/IUPAC Name]
2,4-octadienoic acid, (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2Z,4E)-
2,4-Octadienoic acid, (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2Z,4E)- [ACD/Index Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
pedilstatin
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl rel-(2Z,4E)-octa-2,4
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:743 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 199.6±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3956.71
ACD/KOC (pH 5.5): 13078.73
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3956.71
ACD/KOC (pH 7.4): 13078.72
Polar Surface Area: 110 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 419.0±5.0 cm3

Click to predict properties on the Chemicalize site


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