Structure Database (LMSD)

Systematic Name
(25R)-5α,8α-epidioxy-24R,26-cyclo-cholest-6,22E-dien-3β-ol
Synonyms
LM ID
LMST01110018
Status
Active
Exact Mass
Calculate m/z
412.297745
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ACIGRLRKXLVDFE-PKTBXMBNSA-N
InChi (Click to copy)
InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@@]3(C)CC[C@H](O)C[C@]43OO[C@@]2(C=C4)[C@]2([H])CC[C@]([H])([C@@](C)([H])/C=C/[C@]3([H])C[C@H]3C)[C@@]12C

References

Reference
5alpha,8alpha-Epidioxysterols from the gorgonian Eunicella cavolini and the ascidian Trididemnum inarmatum: isolation and evaluation of their antiproliferative activity.
Steroids, 2009
DOI: 10.1016/j.steroids.2008.09.007
PMID: 18851985

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eunicella cavolini (#317547)
Anthozoa (#6101)
5alpha,8alpha-Epidioxysterols from the gorgonian Eunicella cavolini and the ascidian Trididemnum inarmatum: isolation and evaluation of their antiproliferative activity.,
Steroids, 2009
Pubmed ID: 18851985

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 7
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 418.79
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.70
Molar Refractivity 118.89

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Created at
-
Updated at
15th Feb 2021