ginkgolide X   Click here for help

GtoPdb Ligand ID: 4201

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 102.29
Molecular weight 376.15
XLogP 2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C2C=C3OC4C5(C3(CC2OC1=O)C(O)CC5C(C)(C)C)C(C(=O)O4)O
Isomeric SMILES CC1=C2C=C3O[C@H]4[C@@]5([C@@]3(C[C@@H]2OC1=O)[C@@H](O)C[C@H]5C(C)(C)C)[C@H](C(=O)O4)O
InChI InChI=1S/C20H24O7/c1-8-9-5-13-19(7-10(9)25-15(8)23)12(21)6-11(18(2,3)4)20(19)14(22)16(24)27-17(20)26-13/h5,10-12,14,17,21-22H,6-7H2,1-4H3/t10-,11-,12-,14-,17+,19-,20-/m0/s1
InChI Key SPCYYGUOUYOYPX-FUDPCSHESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2S,4S,5S,6R,9R,17S)-4-tert-butyl-2,6-dihydroxy-14-methyl-8,10,16-trioxapentacyclo[9.7.0.0^{1,5}.0^{5,9}.0^{13,17}]octadeca-11,13-diene-7,15-dione
Database Links Click here for help
CAS Registry No. 1227178-50-8 (source: Scifinder)
GtoPdb PubChem SID 178101018
PubChem CID 73755085
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