160759-36-4
AlkaPlorer ID: AK061081
Synonym: '(+)-Pinnatoxin A', 'Pinnatoxin A'
IUPAC Name: (1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid
Structure
SMILES: C=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C(=O)O)=C[C@@H]3[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O)C1)O5)O4)C[C@@H](C)[C@@H](O)[C@H]2O3
InChI: InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29-,30+,31+,33+,34-,35+,37+,38+,39+,40+,41+/m0/s1
InChIKey: ZYFHPTPXLHNGQK-OICTYLSBSA-N
Reference
Pinnatoxin A: a toxic amphoteric macrocycle from the Okinawan bivalve Pinna muricata
PubChem CID: 11479587
LOTUS: LTS0103797
Source
Properties Information
Molecule Weight: 711.9370000000004
TPSA？: 136.27
MolLogP？: 6.614100000000009
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 8
Activities Information
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