Structure Database (LMSD)

Common Name
Doxercalciferol
Systematic Name
(5Z,7E,22E)-(3S,5R,24S)-9,10-seco-5,7,10(19),22-ergostatetraen-3,24-diol
Synonyms
LM ID
LMST03010069
Formula
C28H44O2
Exact Mass
Calculate m/z
412.33413
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
HKXBNHCUPKIYDM-MIOKCKKRSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20-,24-,25-,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(/C=C/[C@@H](C)C(C)C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

PubChem CID
24779618

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 462.90
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.18
Molar Refractivity 128.06

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Created at
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Updated at
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