ChemSpider 2D Image | Brevetoxin A | C49H70O13

Brevetoxin A

  • Molecular FormulaC49H70O13
  • Average mass867.072 Da
  • Monoisotopic mass866.481628 Da
  • ChemSpider ID9041092
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres


More details:



Featured data source



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

Brevetoxin A
2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-Hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a, 15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6 ''']pyrano[2''',3''':5'',6'']pyrano[2'',3'': [ACD/IUPAC Name]
2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-Hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a, 15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6 ''']pyrano[2''',3''':5'',6'']pyrano[2'',3'': [German] [ACD/IUPAC Name]
2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-Hydroxy-22a,28,30a,32-tétraméthyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a, 15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxépino[3,2-b]pyrano[2'''',3'''':5''',6 ''']pyrano[2''',3''':5'',6'']pyrano[2'',3'': [French] [ACD/IUPAC Name]
98112-41-5 [RN]
Brevetoxin 1
Brevetoxin PbTx 1
Brevetoxin-1
PbTx-1
15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.508
Molar Refractivity: 225.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12320.02
ACD/KOC (pH 5.5): 29488.21
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12320.02
ACD/KOC (pH 7.4): 29488.21
Polar Surface Area: 147 Å2
Polarizability: 89.4±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 756.6±3.0 cm3

Click to predict properties on the Chemicalize site






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