Structure Database (LMSD)

O OH H OH HO O O H HO H
Common Name
16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,16R,20S)-16-glutaryloxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020635
Formula
C32H50O7
Exact Mass
Calculate m/z
546.355655
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
BSFJAECYHQSOSY-ONZABAPRSA-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-/m0/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

References

Other Databases

CHEBI ID
185504
PubChem CID
10995190

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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