Structure database (LMSD)

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LM IDLMST04030032
Common Name-
Systematic Name5β-Cholestane-3α,7α,12α,22,25-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 IDBBA0340
PubChem CID5284207
InChIKeyPPPJDFCEPHGXCD-YGFSCYPHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O5/c1-15(21(29)9-10-25(2,3)32)18-6-7-19-24-20(14-23(31)27(18,19)5
)26(4)11-8-17(28)12-16(26)13-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16-,17+,18
+,19-,20-,21?,22+,23-,24-,26-,27+/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CCC(O)(C)C)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 Bonds5
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP4.93Molar
Refractivity
127.27