Structure Database (LMSD)
Common Name
(8R)-3-oxo-8-hydroxypolypoda13E,17E,21-triene
Systematic Name
Synonyms
3D model of (8R)-3-oxo-8-hydroxypolypoda13E,17E,21-triene
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
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Commiphora mukul
(#2067815)
Magnoliopsida
(#3398)
Absolute stereostructures of polypodane-type triterpenes, myrrhanol A and myrrhanone A, from guggul-gum resin (the resin of Balsamodendron mukul).,
Chem Pharm Bull (Tokyo), 2004
Chem Pharm Bull (Tokyo), 2004
Pubmed ID:
15467235
String Representations
InChiKey (Click to copy)
CISVDYPCZUPOCT-MDPAFUFQSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-26,32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26?,29-,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)[C@@](O)(C)CC[C@@]2([H])C(C)(C)C1=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
2
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
509.86
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
8.64
Molar Refractivity
138.13
Admin
Created at
26th Feb 2021
Updated at
26th Feb 2021