Structure database (LMSD)

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LM IDLMST01090001
Common NameNuatigenin
Systematic Name22S,25S-furospirost-5-en-3β,26-diol
Synonyms-
Exact Mass
430.3083 (neutral)    Calculate m/z:
FormulaC27H42O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurospirostanols and derivatives [ST0109]
PubChem CID440453
KEGG IDC04715
CHEBI ID15574
InChIKeyNELZMZLNTYWIPD-MLBSDYKWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1)CC[C@](CO)(C)O6)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings6Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
434.02Topological Polar
Surface Area
63.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.26Molar
Refractivity
121.70