Structure Database (LMSD)
Common Name
Estradiol valerate
Systematic Name
17-pentanoyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010039
Formula
Exact Mass
Calculate m/z
356.235145
Sum Composition
Status
Active
3D model of Estradiol valerate
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Esters of unsaturated polyhydroxy estrane
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]
Other Databases
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
21st Mar 2024