Structure database (LMSD)

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LM IDLMST01080033
Common NameRhodeasapagenin
Systematic Name(25S)-5β-spirostan-1β,3β-diol
Synonyms-
Exact Mass
432.3240 (neutral)    Calculate m/z:
FormulaC27H44O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
AbbrevST 27:2;O4
PubChem CID12304363
InChIKeyNCLLSOCDVMFDSK-NMLFMCQHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
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SMILES
C1[C@]2([H])[C@@](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])CC2)CC[C@H](C)CO6)C)[C@H](O)C[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 Atoms31Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
436.66Topological Polar
Surface Area
63.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.19Molar
Refractivity
121.65