Structure Database (LMSD)
Common Name
Meliasanine C
Systematic Name
(3S,5R,9R,10R,13S,14S,16S,17S,20S) methyl 6-oxo-3,16-dihydroxy-tirucalla-7,24-dien-20-oate
Synonyms
3D model of Meliasanine C
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
String Representations
InChiKey (Click to copy)
NDLJKDOVALQCTN-IJQXCGLHSA-N
InChi (Click to copy)
InChI=1S/C31H48O5/c1-18(2)10-9-11-19(27(35)36-8)25-23(33)17-31(7)21-16-22(32)26-28(3,4)24(34)13-14-29(26,5)20(21)12-15-30(25,31)6/h10,16,19-20,23-26,33-34H,9,11-15,17H2,1-8H3/t19-,20-,23-,24-,25+,26-,29+,30-,31+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]([H])([C@@H](C(OC)=O)CC/C=C(\C)/C)[C@@H](O)C[C@]4(C)C3=CC(=O)[C@@]2([H])C(C)(C)[C@H]1O
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
528.81
Topological Polar Surface Area
83.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
6.21
Molar Refractivity
141.96
Admin
Created at
26th Jun 2024
Updated at
26th Jun 2024