Structure Database (LMSD)

Common Name
Halistanol sulfonic acid C
Systematic Name
(5α)-cholestane-2β,3α,6α-triyl tris(hydrogen sulfate)
Synonyms
  • Halistanol sulfate C
LM ID
LMST05020049
Status
Active
Exact Mass
Calculate m/z
660.230796
Formula


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)
NIMOISWPIXQOQT-CLZXISQTSA-N
InChi (Click to copy)
InChI=1S/C27H48O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h16-25H,6-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
O=S(O)(O[C@H]1C[C@]2([C@]3([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@]2([H])[C@]2(C)[C@]1([H])C[C@H](OS(=O)(O)=O)[C@@H](OS(=O)(O)=O)C2)[H])=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Epipolasis (#745414)
Demospongiae (#6042)
Halistanol Sulfates A-E, New Steroid Sulfates, from a Marine Sponge, Epipolasis sp,
Tetrahedron, 1992

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 587.23
Topological Polar Surface Area 190.80
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 9.50
Molar Refractivity 154.36

Admin

Created at
6th Sep 2020
Updated at
28th Jan 2021