ChemSpider 2D Image | Brevetoxin-3 | C50H72O14

Brevetoxin-3

  • Molecular FormulaC50H72O14
  • Average mass897.098 Da
  • Monoisotopic mass896.492188 Da
  • ChemSpider ID24664676

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 23 of 23 defined stereocentres

More details:

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

Brevetoxin-3
(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-3-[2-(hydroxymethyl)-2-propen-1-yl]-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''' [ACD/IUPAC Name]
(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-3-[2-(hydroxymethyl)-2-propen-1-yl]-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''' [German] [ACD/IUPAC Name]
(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-3-[2-(hydroxyméthyl)-2-propén-1-yl]-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''' [French] [ACD/IUPAC Name]
Brevetoxin 3
brevetoxin PbTx-3
PbTx 3
PbTx-3
(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
Brevetoxin 3missing
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.526
Molar Refractivity: 231.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 39907.21
ACD/KOC (pH 5.5): 68393.65
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39907.21
ACD/KOC (pH 7.4): 68393.65
Polar Surface Area: 159 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 753.4±3.0 cm3

Click to predict properties on the Chemicalize site


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