7β, 25-dihydroxycholesterol   Click here for help

GtoPdb Ligand ID: 4355

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 60.69
Molecular weight 418.34
XLogP 6.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(=CC(C3C2CCC2(C3CCC2C(CCCC(O)(C)C)C)C)O)C1)C
Isomeric SMILES O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C1)C
InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,26+,27-/m1/s1
InChI Key BQMSKLCEWBSPPY-CGSQRZAOSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Database Links Click here for help
CAS Registry No. 64907-21-7
GtoPdb PubChem SID 178101172
PubChem CID 473142
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