CHOLEST-5-ENE-3,7,27-TRIOL

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key RXMHNAKZMGJANZ-DTTSCKGMSA-N
Smiles CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46O3
Molecular Weight 418.34
AlogP 5.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 60.69
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 4725-24-0
NORMAN SUSDAT
CONTENTS