Structure Database (LMSD)
Systematic Name
1,3,5(10)-estratrien-17-one-3,7,8-triol
Synonyms
LM ID
LMST02010018
Status
Active
Exact Mass
Calculate m/z
302.15181
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MURNAADCBHGLAK-ZMNWVNNTSA-N
InChi (Click to copy)
InChI=1S/C18H22O4/c1-17-7-6-13-12-3-2-11(19)8-10(12)9-16(21)18(13,22)14(17)4-5-15(17)20/h2-3,8,13-14,16,19,21-22H,4-7,9H2,1H3/t13-,14-,16?,17+,18?/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3(O)C(O)CC=2C=C(O)C=1
References
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
284.22
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
2.48
Molar Refractivity
81.60
Admin
Created at
-
Updated at
8th Sep 2020