Structure Database (LMSD)
Common Name
16alpha-hydroxyasclepin
Systematic Name
Synonyms
3D model of 16alpha-hydroxyasclepin
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)
WUKLZVMMOYZVQR-MVELXVHSSA-N
InChi (Click to copy)
InChI=1S/C31H42O11/c1-15-8-24(40-16(2)33)31(37)27(39-15)41-22-10-18-4-5-20-19(29(18,14-32)12-23(22)42-31)6-7-28(3)26(17-9-25(35)38-13-17)21(34)11-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1
SMILES (Click to copy)
C1[C@@]2([H])O[C@@]3(O)[C@@H](OC(C)=O)C[C@@H](C)O[C@@]3([H])O[C@]2([H])C[C@]2([H])CC[C@@]3([H])[C@]4(C[C@@H](O)[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@]3([H])[C@@]12C=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
7
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
544.47
Topological Polar Surface Area
166.33
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
11
logP
4.12
Molar Refractivity
146.67
Admin
Created at
11th Jan 2022
Updated at
11th Jan 2022