ChemSpider 2D Image | (1S,2S,3R,4aR,6R,19aS,22R,22aS,24aR,25S,26S,27R,28aS,29aR)-1,2,25,26-Tetrahydroxy-3,27-bis(hydroxymethyl)-6,22-dimethyltetracosahydro-1H,6H,25H-furo[3,2-i]dipyrano[2,3-b:2',3'-e][1,4,7]trioxacyclotetr acosine-21,23-dione (non-preferred name) | C33H56O14

(1S,2S,3R,4aR,6R,19aS,22R,22aS,24aR,25S,26S,27R,28aS,29aR)-1,2,25,26-Tetrahydroxy-3,27-bis(hydroxymethyl)-6,22-dimethyltetracosahydro-1H,6H,25H-furo[3,2-i]dipyrano[2,3-b:2',3'-e][1,4,7]trioxacyclotetr acosine-21,23-dione (non-preferred name)

  • Molecular FormulaC33H56O14
  • Average mass676.789 Da
  • Monoisotopic mass676.367004 Da
  • ChemSpider ID78436163

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2S,3R,4aR,6R,19aS,22R,22aS,24aR,25S,26S,27R,28aS,29aR)-1,2,25,26-Tetrahydroxy-3,27-bis(hydroxymethyl)-6,22-dimethyltetracosahydro-1H,6H,25H-furo[3,2-i]dipyrano[2,3-b:2',3'-e][1,4,7]trioxacyclotetr acosin-21,23-dion (non-preferred name) [German] [ACD/IUPAC Name]
(1S,2S,3R,4aR,6R,19aS,22R,22aS,24aR,25S,26S,27R,28aS,29aR)-1,2,25,26-Tetrahydroxy-3,27-bis(hydroxymethyl)-6,22-dimethyltetracosahydro-1H,6H,25H-furo[3,2-i]dipyrano[2,3-b:2',3'-e][1,4,7]trioxacyclotetr acosine-21,23-dione (non-preferred name) [ACD/IUPAC Name]
(1S,2S,3R,4aR,6R,19aS,22R,22aS,24aR,25S,26S,27R,28aS,29aR)-1,2,25,26-Tétrahydroxy-3,27-bis(hydroxyméthyl)-6,22-diméthyltétracosahydro-1H,6H,25H-furo[3,2-i]dipyrano[2,3-b:2',3'-e][1,4,7]trioxacyclotétr acosine-21,23-dione (non-preferred name) [French] [ACD/IUPAC Name]
Gobienine A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 918.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.6±6.0 kJ/mol
Flash Point: 285.0±27.8 °C
Index of Refraction: 1.496
Molar Refractivity: 166.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 4
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.93
ACD/KOC (pH 5.5): 1658.15
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.93
ACD/KOC (pH 7.4): 1658.13
Polar Surface Area: 211 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 568.2±3.0 cm3

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