Structure database (LMSD)

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LM IDLMST02030139
Common Name3β-Allotetrahydrocortisol
Systematic Name3β,11β,17,21-tetrahydroxy-5α-pregnane-20-one
Synonyms3b,5a-Tetrahydrocortisol
Exact Mass
366.2406 (neutral)    Calculate m/z:
FormulaC21H34O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID44263335
HMDB IDHMDB00314
InChIKeyAODPIQQILQLWGS-DCFRAVDGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,
2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14?,15-,16-,18+,19
-,20-,21-/m0/s1
SMILESC1[C@@]2(C)[C@@]([H])(CCC3[C@]2([H])[C@@H](O)C[C@]2(C)[C@@](O)(C(=O)CO)CC[C@@]32
[H])C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
363.73Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP2.80Molar
Refractivity
98.19