Structure Database (LMSD)

OH H HO OH N H H
Common Name
11alpha-(4-dimethylaminophenyl)-1alpha,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,11S)-11-(4-dimethylaminophenyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 11alpha-(4-dimethylaminophenyl)-1alpha,25-dihydroxycholecalciferol
LM ID
LMST03020538
Formula
C35H53NO3
Exact Mass
Calculate m/z
535.402544
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)
GDNQZMLEQWMCOA-JPCHMBIYSA-N
InChi (Click to copy)
InChI=1S/C35H53NO3/c1-23(9-8-18-34(3,4)39)31-16-17-32-27(11-10-26-20-30(37)21-33(38)24(26)2)19-28(22-35(31,32)5)25-12-14-29(15-13-25)36(6)7/h10-15,23,28,30-33,37-39H,2,8-9,16-22H2,1,3-7H3/b26-10-,27-11+/t23-,28+,30-,31-,32+,33+,35-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)C[C@@H](C3C=CC(N(C)C)=CC=3)C\2)/C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Imported from LipidBank, likely synthetic

Other Databases

LIPIDBANK ID
VVD0630
PubChem CID
9547642

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 575.25
Topological Polar Surface Area 63.93
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.02
Molar Refractivity 164.47

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Created at
-
Updated at
23rd Jan 2024