Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-

Base Information

• Chemical Name: Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-
• CAS No.: 82983-92-4
• Molecular Formula: C49H69ClO14
• Molecular Weight: 917.53

Synonyms:Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-;82983-92-4;(21Z)-14-(3-chloro-2-oxopropyl)-12-hydroxy-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;C49H69ClO14;C49-H69-Cl-O14;CHEBI:190248

Chemical Property of Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-

Chemical Property:

• PSA: 155.90000
• LogP: 5.52490
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 3
• Exact Mass: 916.4375846
• Heavy Atom Count: 64
• Complexity: 1910

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=O)CCl)O)C)C)(OC6(CC5)C)C
• Isomeric SMILES: CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(C/C=C\C9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=O)CCl)O)C)C)(OC6(CC5)C)C

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