Structure Database (LMSD)
Systematic Name
estra-1,3,5(10),7-tetraene-3,17α-diol
Synonyms
LM ID
LMST02010024
Formula
Exact Mass
Calculate m/z
270.16198
Sum Composition
Status
Curated
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)
NLLMJANWPUQQTA-SPUZQDLCSA-N
InChi (Click to copy)
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17-,18+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@H](O)CC[C@@]4([H])C3=CCC=2C=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
266.64
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
3.82
Molar Refractivity
79.22
Admin
Created at
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Updated at
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