Structure Database (LMSD)

O H H O H O O O HO O
Common Name
Hydrocortisone butyrate propionate
Systematic Name
11β,17α,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate
Synonyms
LM ID
LMST02030128
Formula
C28H40O7
Exact Mass
Calculate m/z
488.277405
Sum Composition
ST 28:5;O7
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)
FOGXJPFPZOHSQS-AYVLZSQQSA-N
InChi (Click to copy)
InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
SMILES (Click to copy)
C1C(C=C2CC[C@]3([C@@]4(CC[C@]([C@]4(C[C@H](O)[C@]3([H])[C@]2(C1)C)C)(OC(=O)CCC)C(COC(=O)CC)=O)[H])[H])=O

References

Other Databases

KEGG ID
C13358
CHEBI ID
31675
PubChem CID
636398

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 491.85
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.95
Molar Refractivity 129.60

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Created at
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Updated at
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