Structure Database (LMSD)

H H HO OH H OH
Common Name
1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3
Systematic Name
(5Z,7E,22E)-(1S,3R)-24-cyclopropyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol
Synonyms
LM ID
LMST03020638
Formula
C30H46O3
Exact Mass
Calculate m/z
454.344695
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)
KRIFCSVCDLOHLI-TXDSMNBXSA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-19(2)30(33,24-10-11-24)16-14-20(3)26-12-13-27-22(7-6-15-29(26,27)5)8-9-23-17-25(31)18-28(32)21(23)4/h8-9,14,16,19-20,24-28,31-33H,4,6-7,10-13,15,17-18H2,1-3,5H3/b16-14+,22-8+,23-9-/t20-,25-,26-,27+,28+,29-,30?/m1/s1
SMILES (Click to copy)
C1(=C/C=C2\C(=C)[C@@H](O)C[C@H](O)C\2)/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)/C=C/C(O)(C3CC3)C(C)C)CC[C@@]/12[H]

References

Other Databases

PubChem CID
24779634

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 493.93
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.98
Molar Refractivity 137.08

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Created at
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Updated at
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