Structure Database (LMSD)

Common Name
Estradiol valerate
Systematic Name
17-pentanoyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010039
Status
Active
Exact Mass
Calculate m/z
356.235145
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)
RSEPBGGWRJCQGY-RBRWEJTLSA-N
InChi (Click to copy)
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@@]1(C3C=CC(O)=CC=3CC[C@@]21[H])[H])[H]

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 361.93
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.64
Molar Refractivity 102.64

Admin

Created at
-
Updated at
-