Structure Database (LMSD)

Common Name
11alpha-Hemiglutaryloxy-1,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,11R)-11-hemiglutaryloxy-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
Synonyms
LM ID
LMST03020617
Formula
C33H52O6
Exact Mass
Calculate m/z
544.37639
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)
AMPJOWCBMADIGZ-OKNBPXAMSA-N
InChi (Click to copy)
InChI=1S/C33H52O6/c1-21(8-7-15-32(3,4)39)28-13-14-29-25(12-11-24-18-27(35)19-30(36)22(24)2)16-23(20-33(28,29)5)17-26(34)9-6-10-31(37)38/h11-12,21,23,27-30,35-36,39H,2,6-10,13-20H2,1,3-5H3,(H,37,38)/b24-11-,25-12+/t21-,23-,27-,28-,29+,30+,33-/m1/s1
SMILES (Click to copy)
C1(/C[C@H](CC(=O)CCCC(O)=O)C[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]/12[H])=C/C=C1\C(=C)[C@@H](O)C[C@H](O)C\1

Other Databases

CHEBI ID
169672
PubChem CID
24779627

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 3
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 581.92
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 7.00
Molar Refractivity 155.56

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Updated at
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