Structure database (LMSD)

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LM IDLMST01010240
Common Name-
Systematic Name5b-Cholestane-3a,7a,12a,23R,25-pentol
Synonyms-
Exact Mass
452.3502 (neutral)    Calculate m/z:
FormulaC27H48O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:0;O5
PubChem CID21252249
HMDB IDHMDB0000513
InChIKeyOXSBBBPDYVCAKC-DYGXNTOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
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SMILES
[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@]([H])(C)C[C@@H](O)CC(O)(C)C)CC[C@@]21[H]
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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