Structure Database (LMSD)
Common Name
Combretic acid A
Systematic Name
7β-acetoxy,3β,25-dihydroxy-9β,19-cyclo-lanost-23E-en-28-oic acid
Synonyms
LM ID
LMST01100055
Formula
Exact Mass
Calculate m/z
530.36074
Sum Composition
Status
Active
3D model of Combretic acid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
WXNIFHRIHUQKMQ-JXAGPYDFSA-N
InChi (Click to copy)
InChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
SMILES (Click to copy)
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]1([H])[C@](C)(C(=O)O)[C@H](CC[C@]21C3)O)[C@H](C)C/C=C/C(O)(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
5
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
545.18
Topological Polar Surface Area
104.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
6.61
Molar Refractivity
146.54
Admin
Created at
14th Mar 2022
Updated at
14th Mar 2022