Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104510001
Common NameRogioldiol A
Systematic Name-
Synonyms-
Exact Mass
384.1664 (neutral)    Calculate m/z:
FormulaC20H33BrO2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Obtusane diterpenoids [PR010451]
PubChem CID42608267
InChIKeyIKHMPNKZAQZLMJ-ZQMWVMSOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H33BrO2/c1-13-7-6-9-19(3,4)18(13)16(22)11-14(2)15-8-10-20(5,23)17(21
)12-15/h11,15-18,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15?,16-,17+,18?,20-/m1/s1
SMILESC1([C@]([H])(O)/C=C(\C)/C2CC[C@@](C)(O)[C@@H](Br)C2)C(C)(C)CCCC1=C
StatusActive
ReferencesNat. Prod. Rep., 1999, 16, 209-219.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
361.42Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP5.85Molar
Refractivity
102.24