Structure Database (LMSD)

H H H OH HO
Systematic Name
8α-estra-1,3,5(10)-trien-3,17β-diol
Synonyms
LM ID
LMST02010013
Formula
C18H24O2
Exact Mass
Calculate m/z
272.17763
Sum Composition
ST 18:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
VOXZDWNPVJITMN-FPSMNIFISA-N
InChi (Click to copy)
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16+,17+,18+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@@H](O)CC[C@@]4([H])[C@@]3([H])CCC=2C=C(O)C=1

References

Other Databases

LIPIDBANK ID
SST0082
PubChem CID
7061189

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 269.28
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.90
Molar Refractivity 79.24

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Updated at
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