ChemSpider 2D Image | Brevetoxin-8 | C49H69ClO14

Brevetoxin-8

  • Molecular FormulaC49H69ClO14
  • Average mass917.517 Da
  • Monoisotopic mass916.437561 Da
  • ChemSpider ID16736106
  • 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-8
(1S,3S,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-3-(3-Chlor-2-oxopropyl)-1-hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-1,2,3,4a,5,5a,6a,9 ,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-18H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''', 6''''']pyrano[2''''',3''''':5'''',6'''']pyra [German] [ACD/IUPAC Name]
(1S,3S,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-3-(3-Chloro-2-oxopropyl)-1-hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-1,2,3,4a,5,5a,6a, 9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-18H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''' ,6''''']pyrano[2''''',3''''':5'''',6'''']pyr [ACD/IUPAC Name]
(1S,3S,4aR,5aS,6aR,7Z,9aS,10aR,11aS,12aR,13R,14aS,15aR,16aS,20aR,21aS,22aR,23aS,25aR,26aS,27aR,28aS,29aR,30aS)-3-(3-Chloro-2-oxopropyl)-1-hydroxy-9a,13,20,21a,25a,26a,30a-heptaméthyl-1,2,3,4a,5,5a,6a, 9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tétratriacontahydro-18H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''' ,6''''']pyrano[2''''',3''''':5'''',6'''']pyr [French] [ACD/IUPAC Name]
Brevetoxin 8
PbTx-8
82983-92-4 [RN]
brevetoxin C
brevetoxin C (BTX-C)
Brevetoxins derivative: Brevetoxin C

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: 1.524
Molar Refractivity: 230.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43685.37
ACD/KOC (pH 5.5): 72968.48
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43685.37
ACD/KOC (pH 7.4): 72968.48
Polar Surface Area: 156 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 753.0±3.0 cm3

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