Structure database (LMSD)

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LM IDLMST02030132
Common Name21-hydroxyallopregnanolone
Systematic Name3α,21-dihydroxy-5α-pregnane-20-one
Synonyms-
Exact Mass
334.2508 (neutral)    Calculate m/z:
FormulaC21H34O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID11957655
InChIKeyCYKYBWRSLLXBOW-CSFFQSOUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)
10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18+,20-,21-/m0/s1
SMILESC12CC[C@@]3([H])C[C@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@H](C(=O)CO)CCC21
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
346.15Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.14Molar
Refractivity
94.32