Structure Database (LMSD)

Systematic Name
(25R)-5α,6α-epoxy-24R,26R-dimethyl-26,27-cyclo-cholestan-3β-ol
Synonyms
LM ID
LMST01110017
Status
Active
Exact Mass
Calculate m/z
428.36543
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)
QPZGFCIOPOCRRK-JCNUMBOPSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26-29(31-26)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h17-26,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)[C@@H]3C[C@H]3C)CC[C@@]21[H])[H]

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 453.68
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.71
Molar Refractivity 127.09

Admin

Created at
-
Updated at
-