ryanodine   

GtoPdb Ligand ID: 4303

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 7
Rotatable bonds 4
Topological polar surface area 172.7
Molecular weight 493.23
XLogP 0.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC1CCC2(C3(C1O)OC1(C4(C3(O)C(C2(C)C1)(O)C(C4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
Isomeric SMILES C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
InChI InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChI Key JJSYXNQGLHBRRK-SFEDZAPPSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecan-12-yl 1H-pyrrole-2-carboxylate
Database Links
CAS Registry No. 15662-33-6 (source: Scifinder)
ChEBI CHEBI:8925
GtoPdb PubChem SID 178101120
PubChem CID 11317883
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Ryanodine
Cat. No. 1329