[3H]HU-243   

GtoPdb Ligand ID: 735

   
Compound class: Synthetic organic
Comment: There is some ambiguity surrounding the exact chirality of this ligand. An alternative representation is CID 3081854.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 49.69
Molecular weight 388.3
XLogP 7.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(CO)CC1)(C)C)(C)C
Isomeric SMILES CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@]([3H])(CO)C(C1)[3H])(C)C)(C)C
InChI InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1/i10T,17T/t10?,17-,19-,20-
InChI Key MVEVPDCVOXJVBD-AENGYHINSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(6aR,8S,9S,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
Database Links
CAS Registry No. 140835-18-3 (source: Scifinder)
GtoPdb PubChem SID 135651159
PubChem CID 3081854
Search Google for chemical match using the InChIKey MVEVPDCVOXJVBD-AENGYHINSA-N
Search Google for chemicals with the same backbone MVEVPDCVOXJVBD
Search UniChem for chemical match using the InChIKey MVEVPDCVOXJVBD-AENGYHINSA-N
Search UniChem for chemicals with the same backbone MVEVPDCVOXJVBD
Wikipedia HU-243