Structure Database (LMSD)
Common Name
11-epifusidic acid
Systematic Name
(-)-16β-acetoxy-3α,11β-dihydroxyfusida-17(20)Z,24-diene-21-oic acid
Synonyms
3D model of 11-epifusidic acid
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
String Representations
InChiKey (Click to copy)
IECPWNUMDGFDKC-KDTKPHKQSA-N
InChi (Click to copy)
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24-,25-,27-,29-,30-,31-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@]3([H])[C@@H](O)C[C@@]4([H])/C(=C(\CC/C=C(\C)/C)/C(=O)O)/[C@@H](OC(C)=O)C[C@]4(C)[C@@]3(C)CC[C@@]2([H])[C@H](C)[C@@H]1O
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
537.60
Topological Polar Surface Area
104.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
6.53
Molar Refractivity
144.09
Admin
Created at
23rd Jul 2024
Updated at
23rd Jul 2024