(+)-Pinnatoxin A

HCID 178043

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Basic information

CAS: 160759-36-4
Standard SMILES: C=C1CCCC2=NC[C@H](C)[C@@H](C)CC23CCC(C(=O)O)=C[C@@H]3[C@@H]2OC3(C[C@H]4CCCC5(CCC6(O[C@@H](CC[C@@]6(C)O)C1)O5)O4)C[C@@H](C)[C@@H](O)[C@@H]2O3
InChIKey: ZYFHPTPXLHNGQK-PBTOPYJBSA-N
Molecular formula: C41H61NO9
Average molar mass: 711.9 g/mol
Monoisotopic mass: 711.43463252

Names & identifiers

Preferred name: (+)-Pinnatoxin A
IUPAC: (3R,11R,14S,23R,24S,31S,32S,33S,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

Names & synonyms

(+)-Pinnatoxin ANS00075599(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-20,29-diene-29-carboxylic acid19H-11,15:15,18:18,22:24,28:24,29-Pentaepoxy-1H-benzo(2,3)cycloheptacos(1,2-b)azepine-31-carboxylic acid, 2,3,4,6,7,8,9,10,11,12,13,14,16,17,20,21,22,23,25,26,27,28,29,29a,32,33-hexacosahydro-14,27-dihydroxy-2,3,14,26-tetramethyl-9-methylene-, (2S,3R,11S,14R,15R,18R,22R,24R,26R,27R,28R,29S,29aS,33aR)-19H-11,15:15,18:18,22:24,28:24,29-Pentaepoxy-1H-benzo(2,3)cycloheptacos(1,2-b)azepine-31-carboxylic acid, 2,3,4,6,7,8,9,10,11,12,13,14,16,17,20,21,22,23,25,26,27,28,29,29a,32,33-hexacosahydro-14,27-dihydroxy-2,3,14,26-tetramethyl-9-methylene-, (2R*,3R*,11S*,14S*,15R*,18R*,22S*,24R*,26S*,27R*,28S*,29R*,29aR*,33aS*)-

Database identifiers

CAS: 160759-36-4
PubChem CID: 178043
DTXSID: DTXSID40880101

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 136 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 1
Heavy atoms: 51
Formal charge: 0
Complexity: 1,460

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