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
LM ID
LMST03020673
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
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)
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

Other Databases

CHEBI ID
187508
PubChem CID
24779646

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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