Structure Database (LMSD)

Common Name
Hydrocortisone caproate
Systematic Name
11β,17,21-trihydroxypregn-4-ene-3,20-dione 21-hexanoate
Synonyms
LM ID
LMST02030129
Formula
Exact Mass
Calculate m/z
460.28249
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
XZSVYVIYKBHVMV-FOMYWIRZSA-N
InChi (Click to copy)
InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
SMILES (Click to copy)
[C@]12(C)C[C@@H]([C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)CCCCC)O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 468.40
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.77
Molar Refractivity 124.67

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Created at
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Updated at
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