Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-24a,24b,24c-trihomovitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
Synonyms
  • 1alpha,25-dihydroxy-24a,24b,24c-trihomocholecalciferol
LM ID
LMST03020463
Formula
Exact Mass
Calculate m/z
458.375996
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis and Biological Activity of 1a-Hydroxylated Vitamin D3 Analogues with Hydroxylated Side Chains, Multi-Homologated in The 24- or 24,26,27-Positions,
Vitamin D, 1991

String Representations

InChiKey (Click to copy)
MLLRCQVZBGUACG-JJADZVGUSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-21(11-8-6-7-9-17-29(3,4)33)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h13-14,21,25-28,31-33H,2,6-12,15-20H2,1,3-5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,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])CCCCCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0553
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 508.93
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.73
Molar Refractivity 139.43

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Created at
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Updated at
31st May 2022