Structure Database (LMSD)
Systematic Name
estra-5,7,9-triene-3α,17α-diol
Synonyms
LM ID
LMST02010017
Formula
Exact Mass
Calculate m/z
272.17763
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)
QASJULPJZBSJSM-CPVMLHKISA-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+/m1/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
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
Admin
Created at
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Updated at
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