Structure database (LMSD)

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LM IDLMST01080047
Common NameTrillenogenin
Systematic Name(25S)-15-oxo-18-nor-spirost-5,13-dien-1β,3β,21,23S,24R-pentol
Synonyms(23S,24R,25S)-1β,3β,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-one
Exact Mass
476.2410 (neutral)    Calculate m/z:
FormulaC26H36O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
AbbrevST 26:5;O8
PubChem CID52931447
InChIKeyBIKUIZPELKRTDU-RUFILWAYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21?,23+,24?,25-,26-/m0/s1
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SMILES
C1[C@H](O)CC2[C@@](C)([C@@]3([H])CCC4[C@H]5[C@@H]([C@]6(O[C@H]5C(=O)C=4[C@]3([H])CC=2)C(O)C(O)[C@@H](C)CO6)CO)[C@@H]1O
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StatusActive
ReferencesSTEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982
Calculated physicochemical properties (?):
 Heavy Atoms34Rings6Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
446.60Topological Polar
Surface Area
140.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP2.74Molar
Refractivity
123.15