ChemSpider 2D Image | Bryotoxin A | C32H42O12

Bryotoxin A

  • Molecular FormulaC32H42O12
  • Average mass618.669 Da
  • Monoisotopic mass618.267639 Da
  • ChemSpider ID390424

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,5β,11α)-3-[(3-O-Acetyl-4,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-5,11,14-trihydroxy-12,19-dioxobufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,11α)-3-[(3-O-Acetyl-4,6-didesoxy-β-D-arabino-hexopyranosyl)oxy]-5,11,14-trihydroxy-12,19-dioxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,11α)-3-[(3-O-Acétyl-4,6-didésoxy-β-D-arabino-hexopyranosyl)oxy]-5,11,14-trihydroxy-12,19-dioxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bryotoxin A
Bufa-20,22-dienolide, 3-((3-O-acetyl-4,6-dideoxy-β-D-arabino-hexopyranosyl)oxy)-5,11,14-trihydroxy-12,19-dioxo-, (3β,5β,11α)-
Bufa-20,22-dienolide, 3-[(3-O-acetyl-4,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-5,11,14-trihydroxy-12,19-dioxo-, (3β,5β,11α)- [ACD/Index Name]
101329-50-4 [RN]

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

C08853 [DBID]
  • Miscellaneous

    • Chemical Class:

      A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-<element>O</element>-acetyl-4,6-dideoxy-<stereo>beta</stereo>-<stereo>D</stereo>-<stereo>arabin o</stereo>-hexopyranosyl residue at position 3 via a glycosidic linkage. ChEBI CHEBI:3201
      A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabin; o-hexopyranosyl residue at position 3 via a glycosidic link age. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3201
      A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkag e. ChEBI CHEBI:3201

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

Density: 1.4±0.1 g/cm3
Boiling Point: 808.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.9±6.0 kJ/mol
Flash Point: 258.1±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 151.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.56
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.56
Polar Surface Area: 186 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 432.4±5.0 cm3

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