Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104090002
Common NameCaesalpinin N
Systematic Name-
Synonyms-
Exact Mass
404.2199 (neutral)    Calculate m/z:
FormulaC23H32O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Cassane and vouacapane diterpenoids [PR010409]
PubChem CID42608213
InChIKeyUOELDQSKHYIUSX-SXODYGAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)
8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,
18-,19+,20-,22-,23+/m0/s1
SMILESC1C[C@H](OC(=O)C)[C@]2(C)[C@@]3([H])CC4OC=CC=4[C@@H](C(=O)C)[C@]3([H])[C@@H](O)C
[C@@]2(O)C1(C)C
StatusActive
ReferencesNat. Prod. Rep., 2007, 24, 1332-1341.
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
388.30Topological Polar
Surface Area
96.97Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.85Molar
Refractivity
106.60