Structure Database (LMSD)

Common Name
2alpha-(3-Hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3
Systematic Name
(5Z,7E)-(1R,2R,3R)-3-(hydroxy-propyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol
Synonyms
LM ID
LMST03020627
Formula
C29H50O4
Exact Mass
Calculate m/z
462.37091
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
OETBDAZRINTQAP-GVGIUTEISA-N
InChi (Click to copy)
InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3/b21-11-,22-12+/t20-,23-,24-,25+,26-,27-,29-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)C)CC[C@@]\23[H])/C[C@@H](O)[C@H](CCCO)[C@@H]1O

Other Databases

CHEBI ID
91006
PubChem CID
24779632

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 503.06
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.68
Molar Refractivity 136.73

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Created at
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Updated at
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