Structure database (LMSD)

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LM IDLMST01140003
Common Name7-oxotyphasterol
Systematic Name3α,22R,23R-trihydroxy-6,7-seco-5α-campestano-6,7-lactone
Synonyms-
Exact Mass
464.3502 (neutral)    Calculate m/z:
FormulaC28H48O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBrassinolides and derivatives [ST0114]
PubChem CID14153907
InChIKeyLLFIMDUWAVPJEJ-AVWWTISCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-1
8(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+
,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@@H](O)[C@H](O)[C@@H](C)
C(C)C)CC[C@@]4([H])[C@@]3(COC(=O)[C@@]2([H])C[C@H](O)C1)[H]
StatusActive
ReferencesThe Dioscorea genus: a review of bioactive steroid saponins
Marc Sautour, Anne-Claire Mitaine-Offer and Marie-Aleth Lacaille-Dubois
J Nat Med (2007) 61:91-101
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
484.83Topological Polar
Surface Area
89.06Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.56Molar
Refractivity
130.15