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


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

LIPIDBANK ID
SST0208
PubChem CID

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

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Created at
-
Updated at
8th Sep 2020