Structure database (LMSD)

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LM IDLMST01010347
Common NameDihydromarthasterone
Systematic Name3β,6α-dihydroxy-5α-cholesta-9(11)-en-23-one
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID161807
InChIKeyWCONBNFLHMTKFI-GNGILNPGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-18,20-22,24-25,28,30H,6-8,10-15H2,1-5H3/t17-,18+,20+,21-,22+,24-,25+,26-,27-/m1/s1
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SMILES
C1[C@@]2(C)[C@@]([H])([C@@H](O)C[C@]3([H])C2=CC[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@@H](CC(=O)CC(C)C)C)C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.11Molar
Refractivity
121.86