Structure Database (LMSD)

Common Name
Castasterone
Systematic Name
6-oxo-campestan-2α,3α,22R,23R-tetrol
Synonyms
LM ID
LMST01030129
Formula
C28H48O5
Exact Mass
Calculate m/z
464.350175
Sum Composition
ST 28:1;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
VYUIKSFYFRVQLF-YLNAYWRASA-N
InChi (Click to copy)
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
23051
PubChem CID
133534

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 484.83
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.95
Molar Refractivity 130.23

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Created at
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Updated at
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