Structure Database (LMSD)
Systematic Name
estrane-3α,17α-diol
Synonyms
LM ID
LMST02010019
Formula
Exact Mass
Calculate m/z
278.22458
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QNKATSBSLLYTMH-IRGUFUGLSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12+,13?,14+,15+,16-,17+,18-/m0/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@H](O)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
288.10
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
3.93
Molar Refractivity
80.15
Admin
Created at
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Updated at
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