Structure Database (LMSD)

Common Name
(20S)-24-Hydroxy-19-norgeminivitamin D3
Systematic Name
(7E)-(1S,3R,20S)-20-(3R,4-dihydroxy-4-methy-propyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol
Synonyms
LM ID
LMST03020632
Formula
C31H54O5
Exact Mass
Calculate m/z
506.397125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
DPFVGAAKUUYVQT-MADAENOKSA-N
InChi (Click to copy)
InChI=1S/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11+/t23-,24+,25+,26-,27+,28+,31-/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)CC[C@@H](O)C(O)(C)C)CC[C@@]\23[H])/C[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
188107
PubChem CID
11398051

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 546.45
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 6.86
Molar Refractivity 147.94

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Created at
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Updated at
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