Structure database (LMSD)

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LM IDLMST05050007
Common NameXimaosteroid D
Systematic Name3β-(2'-O-acetyl-α-fucopyranosyloxy)-pregna-5,20-diene
Synonyms-
Exact Mass
490.2931 (neutral)    Calculate m/z:
FormulaC28H42O7
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931557
InChIKeyIFBLZPVQRIPRGD-UDPDITIQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H42O7/c1-5-16-7-9-20-19-8-6-17-14-18(10-12-28(17,4)21(19)11-13-27(16,20)3)34-26-24(33-15(2)29)22(30)23(31)25(32)35-26/h5-6,16,18-26,30-32H,1,7-14H2,2-4H3/t16-,18-,19-,20-,21-,22?,23?,24?,25?,26?,27+,28-/m0/s1
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SMILES
[C@@]12(C)[C@@]([H])(C=C)CC[C@@]1([H])[C@]1([H])CC=C3C[C@@H](OC4C(OC(C)=O)C(O)C(O)C(O)O4)CC[C@]3(C)[C@@]1([H])CC2
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
484.77Topological Polar
Surface Area
107.52Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP5.18Molar
Refractivity
131.78