Structure database (LMSD)

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LM IDLMST01040153
Common Namecyasterone
Systematic Name(22R,24S,25S,28R)-2β,3β,14,20,22-pentahydroxy-26,28-epoxy-5β-stigmast-7-ene-
6,26-dione
SynonymsCyasteron; Cyasterone
Exact Mass
520.3036 (neutral)    Calculate m/z:
FormulaC29H44O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
PubChem CID119444
KEGG IDC08816
CHEBI ID29012
InChIKeyNEFYSBQJYCICOG-YSEUJXISSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-
20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33
,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/
m0/s1
SMILESC1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([
C@](O)(C)[C@H](O)C[C@]2([H])[C@H](OC(=O)[C@H]2C)C)CC[C@]13O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
510.86Topological Polar
Surface Area
146.59Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP3.61Molar
Refractivity
136.97