Structure database (LMSD)

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LM IDLMST01060015
Common NameStoloniferone M
Systematic Name3β,11α-dihydroxy-5β,6β-epoxy-23-demethyl-gorgostan-1-one
Synonyms-
Exact Mass
458.3396 (neutral)    Calculate m/z:
FormulaC29H46O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 29:3;O4
PubChem CID16733715
InChIKeyNHJWQKUVNWORED-UVOAWXSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1
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SMILES
[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC(=O)[C@]4(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3C[C@@H]3[C@H](C)C(C)C)CC[C@@]21[H])[H]
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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 Atoms33Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
468.62Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.00Molar
Refractivity
129.31