Structure Database (LMSD)
Common Name
VD 2728
Systematic Name
(5Z,7E,16Z,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestahexaene-1,3,25-triol
Synonyms
3D model of VD 2728
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AHKACQBAPDEQTN-WHZAAVMFSA-N
InChi (Click to copy)
InChI=1S/C30H44O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)C([C@]([H])(C)/C=C/C=C/C(CC)(O)CC)=CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
501.01
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.21
Molar Refractivity
139.21
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Created at
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Updated at
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