Structure Database (LMSD)
Common Name
Calotropin
Systematic Name
Synonyms
- Pecilocerin A
3D model of Calotropin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OWPWFVVPBYFKBG-NYVHBPEFSA-N
InChi (Click to copy)
InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
SMILES (Click to copy)
C1[C@@]2([H])O[C@@]3(O)[C@@H](O)C[C@@H](C)O[C@@]3([H])O[C@]2([H])C[C@]2([H])CC[C@@]3([H])[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@]3([H])[C@@]12C=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
7
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
494.93
Topological Polar Surface Area
140.03
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
4.29
Molar Refractivity
135.22
Admin
Created at
11th Jan 2022
Updated at
11th Jan 2022