Structure Database (LMSD)

O H H H HO O
Common Name
Estradiol valerate
Systematic Name
17-pentanoyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010039
Formula
C23H32O3
Exact Mass
Calculate m/z
356.235145
Sum Composition
ST 23:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Esters of unsaturated polyhydroxy estrane

Other Databases

Wikipedia
Estradiol_valerate
KEGG ID
C12859
CHEBI ID
31561
PubChem CID
13791
Cayman ID
22221
GuidePharm ID
7655

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

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Created at
-
Updated at
21st Mar 2024