Structure Database (LMSD)

Common Name
26,27-diethyl-1alpha,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 26,27-diethyl-1alpha,25-dihydroxycholecalciferol
LM ID
LMST03020498
Formula
C31H52O3
Exact Mass
Calculate m/z
472.391645
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
26,27-Diethyl-1 alpha,25-dihydroxyvitamin D3 and 24,24-difluoro-24-homo-1 alpha,25-dihydroxyvitamin D3: highly potent inducer for differentiation of human leukemia cells HL-60.,
Chem Pharm Bull (Tokyo), 1987
Pubmed ID: 3435961

String Representations

InChiKey (Click to copy)
RKYCSEUXODRKTL-CYUGBHQCSA-N
InChi (Click to copy)
InChI=1S/C31H52O3/c1-6-16-31(34,17-7-2)19-8-10-22(3)27-14-15-28-24(11-9-18-30(27,28)5)12-13-25-20-26(32)21-29(33)23(25)4/h12-13,22,26-29,32-34H,4,6-11,14-21H2,1-3,5H3/b24-12+,25-13-/t22-,26-,27-,28+,29+,30-/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)(CCC)CCC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0588
PubChem CID
9547602

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 526.23
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 8.12
Molar Refractivity 144.04

Admin

Created at
-
Updated at
26th Mar 2024