Structure database (LMSD)

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LM IDLMST01100005
Common Namecimigenol
Systematic Name16β,23R:16α,24S-diepoxy-9β,19-cyclolanostane-3β,15α,25-triol
Synonyms-
Exact Mass
488.3502 (neutral)    Calculate m/z:
FormulaC30H48O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCycloartanols and derivatives [ST0110]
AbbrevST 30:3;O5
PubChem CID16020000
CHEBI ID37777
InChIKeyCNBHUROFMYCHGI-IEUUZZHOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
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SMILES
C1C[C@]2([H])[C@@]3(C[C@]43CC[C@H](O)C(C)(C)[C@]14[H])CC[C@@]1(C)[C@@]2(C)[C@@H](O)[C@]23O[C@H](C(C)(C)O)[C@]([H])(O2)C[C@@H](C)[C@]13[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings7Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
484.99Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP6.38Molar
Refractivity
135.29