Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030017
Common NameChimaerol
Systematic Name5α-Cholestane-3α,7α,12α,24,26-pentol
Synonyms-
Exact Mass
452.3502 (neutral)    Calculate m/z:
FormulaC27H48O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0325
PubChem CID5284195
InChIKeyCPKBPCHJXMSTOE-GEQXBJOASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4
)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17-,18
-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(C)CO)CC[C@@
]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP4.78Molar
Refractivity
127.20