Structure Database (LMSD)

H OH HO H H
Common Name
19-Hydroxy-10S,19-dihydrovitamin D3
Systematic Name
(5Z,7E)-(3S,10S)-9,10-seco-5,7-cholestadiene-3,19-diol
Synonyms
LM ID
LMST03020662
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
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)
AJXHPHZACZICEG-MQKNCZAVSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-19(2)7-5-8-20(3)25-14-15-26-21(9-6-16-27(25,26)4)10-11-22-17-24(29)13-12-23(22)18-28/h10-11,19-20,23-26,28-29H,5-9,12-18H2,1-4H3/b21-10+,22-11-/t20-,23-,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]\23[H])/[C@@H](CO)CC[C@@H]1O

References

Other Databases

PubChem CID
20841931

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 450.88
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.24
Molar Refractivity 123.63

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Created at
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Updated at
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