α-ergocryptine   

GtoPdb Ligand ID: 271

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 118.21
Molecular weight 575.31
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
Isomeric SMILES CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
InChI Key YDOTUXAWKBPQJW-NSLWYYNWSA-N
Classification
Compound class Natural product or derivative
Database Links
CAS Registry No. 511-09-1 (source: NCI)
ChEBI CHEBI:10276
ChEMBL Ligand CHEMBL1403281
DrugCentral Ligand 885
GtoPdb PubChem SID 135652665
PubChem CID 134551
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Wikipedia Ergocryptine