Structure Database (LMSD)

Systematic Name
estra-5,7,9-triene-3β,17β-diol
Synonyms
LM ID
LMST02010012
Status
Active
Exact Mass
Calculate m/z
272.17763
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QASJULPJZBSJSM-JPCVZKSESA-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/h2,4,8,12-13,16-17,19-20H,3,5-7,9-10H2,1H3/t12-,13?,16-,17-,18-/m0/s1
SMILES (Click to copy)
C1C2C3=CC[C@]4(C)[C@@H](O)CC[C@@]4([H])C3=CC=C2C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
SST0079
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 280.18
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.69
Molar Refractivity 80.08

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Created at
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Updated at
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