Structure Database (LMSD)
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
Exact Mass
Calculate m/z
488.277405
Sum Composition
Status
Active
3D model of Hydrocortisone butyrate propionate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Admin
Created at
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Updated at
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