Structure Database (LMSD)

HO OH O H H OH H
Common Name
Atocalcitol
Systematic Name
(5Z,7E)-(1S,3R)-23-oxa-24-[3-(1-hydroxy-1-methylethyl)phenyl]-25,26,27-trinor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms
LM ID
LMST03020683
Formula
C32H46O4
Exact Mass
Calculate m/z
494.33961
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)
CFIFSLBCJAXYTC-STYJRNCASA-N
InChi (Click to copy)
InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27-,28-,29+,30+,32-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(COCC4C=C(C(O)(C)C)C=CC=4)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

References

Other Databases

PubChem CID
24779652

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 521.14
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 7.07
Molar Refractivity 146.75

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Created at
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Updated at
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