7β, 27-dihydroxycholesterol   Click here for help

GtoPdb Ligand ID: 4354

Synonyms: 7β,26-dihydroxycholesterol
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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 6
Topological polar surface area 60.69
Molecular weight 418.34
XLogP 6.72
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCC(CCCC(C1CCC2C1(C)CCC1C2C(O)C=C2C1(C)CCC(C2)O)C)C
Isomeric SMILES OC[C@@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChI Key RXMHNAKZMGJANZ-BMOLSTJGSA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-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
Synonyms Click here for help
7β,26-dihydroxycholesterol
Database Links Click here for help
CAS Registry No. 240129-43-5
GtoPdb PubChem SID 178101171
PubChem CID 52931518
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