Structure Database (LMSD)

H OH O H HO H H
Systematic Name
3β,6α-dihydroxy-5α-pregn-9(11)-en-20-one
Synonyms
LM ID
LMST02030208
Formula
C21H32O3
Exact Mass
Calculate m/z
332.235145
Sum Composition
ST 21:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
KFNFTGFTYYZZRD-VYXAABIESA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23-24H,4-6,8-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)C1=CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Haliclona rubens (#232263)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
162272

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 343.51
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.06
Molar Refractivity 94.29

Admin

Created at
-
Updated at
-