Structure Database (LMSD)

Common Name
Verrucorosteroid F
Systematic Name
20S-24S-epoxy-cholest-5-en-3β,22S-diol
Synonyms
LM ID
LMST01010501
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
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
Verrucella (#361134)
Anthozoa (#6101)
Cytotoxic steroids from the Vietnamese gorgonian Verrucella corona.,
Steroids, 2018
Pubmed ID: 30018002

String Representations

InChiKey (Click to copy)
NJYTXDGYIHJKNK-PXHWIJJFSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-16(2)22-15-24(29)27(5,30-22)23-9-8-20-19-7-6-17-14-18(28)10-12-25(17,3)21(19)11-13-26(20,23)4/h6,16,18-24,28-29H,7-15H2,1-5H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@]5(O[C@H](C(C)C)C[C@@H]5O)C)([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 437.59
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.64
Molar Refractivity 121.99

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Created at
8th Feb 2022
Updated at
8th Feb 2022