Structure Database (LMSD)

Systematic Name
2α,7β,15β,18-tetraacetoxy-cholest-5-en-3α-ol
Synonyms
LM ID
LMST01010312
Formula
C35H54O9
Exact Mass
Calculate m/z
618.376785
Sum Composition
ST 35:5;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eudendrium glomeratum (#524312)
Hydrozoa (#6074)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
UMYUPHFXQKVRIH-OVNCJEGASA-N
InChi (Click to copy)
InChI=1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(COC(=O)C)[C@@]([H])([C@]([H])(C)CCCC(C)C)C[C@@H](OC(=O)C)[C@@]4([H])[C@]3([H])[C@@H](OC(=O)C)C=C2C[C@H](O)[C@@H]1OC(C)=O

Other Databases

CHEBI ID
187332
PubChem CID
21668295

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 630.53
Topological Polar Surface Area 125.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 6.99
Molar Refractivity 165.36

Admin

Created at
-
Updated at
27th May 2021