Structure Database (LMSD)

Common Name
Aragusteroketal
Systematic Name
(25R)-3,3-dimethoxy-24R,26R-dimethyl-26,27-cyclo-5α-cholestan-12β,20S-diol
Synonyms
LM ID
LMST01110016
Status
Active
Exact Mass
Calculate m/z
490.40221
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)
YQWZCFGLCMVGHU-ZGYGCRBVSA-N
InChi (Click to copy)
InChI=1S/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@]([H])([C@](O)(C)CC[C@@H](C)[C@@H]5C[C@H]5C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@](OC)(OC)C1

References

Reference
Marine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ianthella (#375145)
Demospongiae (#6042)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 518.22
Topological Polar Surface Area 58.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.29
Molar Refractivity 141.18

Admin

Created at
-
Updated at
2nd Jun 2021