LIPID MAPS

Structure Database (LMSD)

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Common Name

Hydrocortisone caproate

Systematic Name

11β,17,21-trihydroxypregn-4-ene-3,20-dione 21-hexanoate

Synonyms

LM ID

LMST02030129

Formula

C₂₇H₄₀O₆

Exact Mass

Calculate m/z

460.28249

Sum Composition

ST 27:4;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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

C13422

CHEBI ID

31676

PubChem CID

107423

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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