ChemSpider 2D Image | Brevetoxin B | C50H70O14

Brevetoxin B

  • Molecular FormulaC50H70O14
  • Average mass895.082 Da
  • Monoisotopic mass894.476563 Da
  • ChemSpider ID9041149
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 23 of 23 defined stereocentres


More details:



Featured data source



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

Brevetoxin B
2-{[(1S,3R,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-1-Hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a, 12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano [2''''',3''''':5'''',6'''']pyrano[2'''',3''' [German] [ACD/IUPAC Name]
2-{[(1S,3R,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-1-Hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a, 12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano [2''''',3''''':5'''',6'''']pyrano[2'''',3''' [ACD/IUPAC Name]
2-{[(1S,3R,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-1-Hydroxy-9a,13,20,21a,25a,26a,30a-heptaméthyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a, 12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tétratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano [2''''',3''''':5'''',6'''']pyrano[2'''',3''' [French] [ACD/IUPAC Name]
79580-28-2 [RN]
Brevetoxin 2
Brevetoxin-2
brevetoxin-B
PbTx-2
Brevetoxin 2 solution
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
B0912_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Aldehyde; Ether; Ester; Marine Toxin; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D4128

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 229.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33786.17
ACD/KOC (pH 5.5): 60709.28
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33786.17
ACD/KOC (pH 7.4): 60709.28
Polar Surface Area: 156 Å2
Polarizability: 91.1±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 753.2±3.0 cm3

Click to predict properties on the Chemicalize site






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