Structure Database (LMSD)
Common Name
6-Deoxocastasterone
Systematic Name
campestan-2α,3α,22R,23R-tetrol
Synonyms
LM ID
LMST01030127
Formula
Exact Mass
Calculate m/z
450.37091
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 6-Deoxocastasterone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VXBLCLVRWCLEOX-BFYSZXNBSA-N
InChi (Click to copy)
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
SMILES (Click to copy)
[C@]12(CC[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
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
478.68
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.77
Molar Refractivity
129.84
Admin
Created at
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Updated at
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