ChemSpider 2D Image | bufotoxin | C40H60N4O10

bufotoxin

  • Molecular FormulaC40H60N4O10
  • Average mass756.925 Da
  • Monoisotopic mass756.430969 Da
  • ChemSpider ID16735711

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3β,5β,16β)-16-Acetoxy-3-[(8-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}-8-oxooctanoyl)oxy]-14-hydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-16-Acetoxy-3-[(8-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}-8-oxooctanoyl)oxy]-14-hydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,16β)-16-Acétoxy-3-[(8-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}-8-oxooctanoyl)oxy]-14-hydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
[3b(S),5b,16b]-16-(Acetyloxy)-3-[[8-[[4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxybufa-20,22-dienolide
464-81-3 [RN]
Bufa-20,22-dienolide, 16-(acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxy-, (3β,5β,16β)- [ACD/Index Name]
bufotoxin [Wiki]
(2S)-2-[[8-[[(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]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
4-18-00-02557 (Beilstein Handbook Reference) [Beilstein]
Bufotalin 3-suberoylarginine ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L30U3VAH5C [DBID]
UNII:L30U3VAH5C [DBID]
UNII-L30U3VAH5C [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 195.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 227 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 548.9±7.0 cm3

Click to predict properties on the Chemicalize site


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