Structure Database (LMSD)

Systematic Name
3α,14α,20R,22R,25-pentahydroxy-5β-cholest-7-ene-6,12-dione
Synonyms
LM ID
LMST01010624
Formula
C27H42O7
Exact Mass
Calculate m/z
478.293055
Sum Composition
ST 27:3;O7
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
Helleborus niger (#171896)
Magnoliopsida (#3398)
Steroidal constituents in the whole plants of Helleborus niger and their cytotoxic activity in vitro.,
Phytochemistry, 2024
Pubmed ID: 39260588

String Representations

InChiKey (Click to copy)
VDKDAMDYFMHXPX-XHMGLUPHSA-N
InChi (Click to copy)
InChI=1S/C27H42O7/c1-23(2,32)9-8-21(30)26(5,33)20-7-11-27(34)17-13-19(29)18-12-15(28)6-10-24(18,3)16(17)14-22(31)25(20,27)4/h13,15-16,18,20-21,28,30,32-34H,6-12,14H2,1-5H3/t15-,16+,18+,20+,21-,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC(=O)[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)CCC(O)(C)C)[H])=O

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 479.83
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 128.16

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Created at
18th Oct 2024
Updated at
18th Oct 2024