Structure Database (LMSD)

H H OH N + N H _ N
Common Name
3-Deoxy-3-azido-25-hydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S)-3-azido-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms
LM ID
LMST03020677
Formula
C27H43N3O
Exact Mass
Calculate m/z
425.340612
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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Classification

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

String Representations

InChiKey (Click to copy)
XSCCVONAMAFUQP-DTOXIADCSA-N
InChi (Click to copy)
InChI=1S/C27H43N3O/c1-19-10-13-23(29-30-28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)31/h11-12,20,23-25,31H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
SMILES (Click to copy)
C1(/C(=C)CC[C@H](N=[N+]=[N-])C/1)=C/C=C1\CCC[C@]2(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)C)CC[C@@]\12[H]

References

Other Databases

PubChem CID
20839255

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 467.17
Topological Polar Surface Area 68.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.62
Molar Refractivity 130.60

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Created at
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Updated at
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