Structure Database (LMSD)
Common Name
25-Hydroxy-6,19-dihydro-6,19-ethanovitamin D3
Systematic Name
(5Z,7E)-(3S)-6,19-ethano-9,10-seco-5(10),7-cholestadiene-3,25-diol
Synonyms
3D model of 25-Hydroxy-6,19-dihydro-6,19-ethanovitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QFJUOTJDAYLASI-CFXULDKHSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-20(9-7-17-28(2,3)31)25-14-15-26-22(11-8-18-29(25,26)4)19-24-23-12-6-5-10-21(23)13-16-27(24)30/h19-20,24-27,30-31H,5-18H2,1-4H3/b22-19+/t20-,24?,25-,26+,27+,29-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]2([H])/C(=C/C2[C@@H](O)CCC3CCCCC2=3)/C1
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.92
Molar Refractivity
130.82
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Created at
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Updated at
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