Structure database (LMSD)

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LM IDLMST02010039
Common NameEstradiol valerate (W)
Systematic Name17-pentanoyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms-
Exact Mass
356.2351 (neutral)    Calculate m/z:
FormulaC23H32O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID13791
KEGG IDC12859
CAYMAN ID22221
InChIKeyRSEPBGGWRJCQGY-RBRWEJTLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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+/m
1/s1
SMILES[C@]12(CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@@]1(C3C=CC(O)=CC=3CC[C@@]21[H])[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
361.93Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.64Molar
Refractivity
102.64