Structure Database (LMSD)
Common Name
1-methyl-1,25-dihydroxy-4-nor-2,3-secovitamin D3
Systematic Name
(5E,7E)-1-methyl-A-nor-(2,3)-(9,10)-diseco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 1-methyl-1,25-dihydroxy-4-nor-2,3-secocholecalciferol
3D model of 1-methyl-1,25-dihydroxy-4-nor-2,3-secovitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Imported from LipidBank, likely synthetic
String Representations
InChiKey (Click to copy)
LLNHTUSARYKCRM-OCKWTXSCSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-19(10-8-16-25(3,4)29)23-14-15-24-21(11-9-17-27(23,24)7)12-13-22(18-28)20(2)26(5,6)30/h12-13,19,23-24,28-30H,2,8-11,14-18H2,1,3-7H3/b21-12+,22-13-/t19-,23-,24+,27-/m1/s1
SMILES (Click to copy)
C(C)(C)(O)C(=C)/C(=C\C=C1\[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC\1)/CO
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
2
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
469.39
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.81
Molar Refractivity
127.69
Admin
Created at
-
Updated at
23rd Jan 2024