Structure Database (LMSD)

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

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

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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