Structure database (LMSD)

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LM IDLMST01100012
Common Name-
Systematic Name(25R)-12α-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione
Synonyms-
Exact Mass
456.3240 (neutral)    Calculate m/z:
FormulaC29H44O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCycloartanols and derivatives [ST0110]
AbbrevST 29:4;O4
PubChem CID52931486
InChIKeyCCQDDFQSXHNPBD-DZNVSCBGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H44O4/c1-15(19-10-17(19)3)6-7-16(2)27-25(32)13-22-20-12-24(31)23-11-18(30)8-9-28(23,4)21(20)14-26(33)29(22,27)5/h11,15-17,19-22,25-27,32-33H,6-10,12-14H2,1-5H3/t15-,16-,17-,19+,20-,21+,22+,25-,26+,27+,28-,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)[C@@H]5C[C@H]5C)[C@H](O)C[C@@]4([H])[C@]3([H])CC(=O)C2=CC(=O)C1
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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 Atoms33Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
475.70Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.54Molar
Refractivity
129.23