ChemSpider 2D Image | Bufotalin 3-acetate | C28H38O7

Bufotalin 3-acetate

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID32698034

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,16β)-3,16-Diacetoxy-14-hydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-3,16-Diacetoxy-14-hydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,16β)-3,16-Diacétoxy-14-hydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
4029-69-0 [RN]
Bufa-20,22-dienolide, 3,16-bis(acetyloxy)-14-hydroxy-, (3β,5β,16β)- [ACD/Index Name]
Bufotalin 3-acetate
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
3-O-Acetylbufotalin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3391828/

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

69UUG5050T [DBID]
UNII:69UUG5050T [DBID]
UNII-69UUG5050T [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: 596.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 191.9±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.24
ACD/KOC (pH 5.5): 1381.70
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.24
ACD/KOC (pH 7.4): 1381.70
Polar Surface Area: 99 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 390.3±5.0 cm3

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