Structure Database (LMSD)
Common Name
16-Glutaryloxy-1alpha,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,16R)-16-glutaryloxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
3D model of 16-Glutaryloxy-1alpha,25-dihydroxyvitamin D3
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)
BSFJAECYHQSOSY-AMZOUDOWSA-N
InChi (Click to copy)
InChI=1S/C32H50O7/c1-20(9-7-15-31(3,4)38)30-27(39-29(37)12-6-11-28(35)36)19-25-22(10-8-16-32(25,30)5)13-14-23-17-24(33)18-26(34)21(23)2/h13-14,20,24-27,30,33-34,38H,2,6-12,15-19H2,1,3-5H3,(H,35,36)/b22-13+,23-14-/t20-,24-,25+,26+,27-,30+,32+/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)[C@H](OC(=O)CCCC(=O)O)C[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
3
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
573.41
Topological Polar Surface Area
124.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
6.63
Molar Refractivity
152.84
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Created at
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Updated at
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