Structure Database (LMSD)
Systematic Name
12β, 20S,-trihydroxydammar-23-en-3,25-dione
Synonyms
3D model of
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Walsura
(#2625570)
Magnoliopsida
(#3398)
Triterpenoids from Walsura trichostemon.,
J Nat Med, 2021
J Nat Med, 2021
Pubmed ID:
33481181
String Representations
InChiKey (Click to copy)
BMIMOWADDLDWRE-DNYNESNBSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-18(30)9-8-13-29(7,33)19-10-15-28(6)24(19)20(31)17-22-26(4)14-12-23(32)25(2,3)21(26)11-16-27(22,28)5/h8-9,19-22,24,31,33H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22+,24-,26-,27+,28+,29-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@]([H])([C@@](C)(O)C/C=C/C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
488.06
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.07
Molar Refractivity
131.48
Admin
Created at
26th Feb 2021
Updated at
26th Feb 2021