Brevetoxin B
CAS Registry Number®
CAS Name
Brevetoxin BMolecular Formula
C50H70O14Molecular Mass
895.08Cite this Page
Brevetoxin B. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=79580-28-2 (retrieved ) (CAS RN: 79580-28-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
InChIKey
InChIKey=LYTCVQQGCSNFJU-RXUQWMQDSA-N
SMILES
C[C@@]12[C@](O[C@]3(C)[C@@](C1)(O[C@@]4([C@@](C=CC3)(O[C@@]5([C@@](C4)(O[C@]6(C)[C@@](C5)(O[C@H](CC(C=O)=C)C[C@@H]6O)[H])[H])[H])[H])[H])[H])(C[C@]7([C@](C)(O2)CC[C@]8([C@](O7)([C@H](C)C[C@]9([C@](O8)(C[C@@]%10(C)[C@](O9)(C[C@]%11([C@](O%10)(C(C)=CC(=O)O%11)[H])[H])[H])[H])[H])[H])[H])[H])[H]
Canonical SMILES
O=CC(=C)CC1OC2CC3OC4C=CCC5(OC6CC7OC8C(OC9CC%10(OC%11C(=CC(=O)OC%11CC%10OC9CC8C)C)C)CCC7(OC6(C)CC5OC4CC3OC2(C)C(O)C1)C)C
Other Names for this Substance
- Brevetoxin B
- 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′′′′:6′′′,7′′′]oxepino[2′′′,3′′′:6′′,7′′]oxepino[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[2,3-g]oxocin, brevetoxin B deriv.
- 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′′′′:6′′′,7′′′]oxepino[2′′′,3′′′:6′′,7′′]oxepino[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[2,3-g]oxocin-3-propanal, 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-1-hydroxy-9a,13,20,21a,25a,26a,30a-heptamethyl-α-methylene-18-oxo-, [1S-(1α,3α,4aα,5aα,6aα,9aα,10aα,11aα,12aα,13β,14aα,15aα,16aα,20aβ,21aβ,22aβ,23aβ,25aβ,26aβ,27aβ,28aβ,29aβ,30aβ)]-
- GB 2 (Gymnodinium)
- GB 2
