Structure Database (LMSD)

O H HO H OH OH H
Common Name
26,27-diethyl-1alpha,25-dihydroxy-24a,24b-dihomo-23-oxa-20-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20R)-26,27-diethyl-24a,24b-dihomo-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 26,27-diethyl-1alpha,25-dihydroxy-24a,24b-dihomo-23-oxa-20-epicholecalciferol
LM ID
LMST03020526
Formula
C32H54O4
Exact Mass
Calculate m/z
502.40221
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)
FFQSIRSCKWFWGY-LPNPGQHUSA-N
InChi (Click to copy)
InChI=1S/C32H54O4/c1-6-15-32(35,16-7-2)18-9-19-36-22-23(3)28-13-14-29-25(10-8-17-31(28,29)5)11-12-26-20-27(33)21-30(34)24(26)4/h11-12,23,27-30,33-35H,4,6-10,13-22H2,1-3,5H3/b25-11+,26-12-/t23-,27+,28+,29-,30-,31+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])COCCCC(O)(CCC)CCC)([H])[C@@]3(C)CCC\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
VVD0616
PubChem CID
9547630

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 552.32
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.32
Molar Refractivity 151.22

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Created at
-
Updated at
22nd Jan 2024