Batrachotoxin
AlkaPlorer ID: AK034365
Synonym: '', 'Batrachotoxin'
IUPAC Name: [(1R)-1-[(1R,5R,6S,9R,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate
Structure
SMILES: CC1=CNC(C)=C1C(=O)O[C@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4
InChI: InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1
InChIKey: ISNYUQWBWALXEY-WVLWVZDSSA-N
Source
Properties Information
Molecule Weight: 538.6850000000003
TPSA？: 104.25
MolLogP？: 3.5528400000000024
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 8
Activities Information
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