Structure Database (LMSD)
Common Name
Deacetylcucurbitacin C
Systematic Name
3β,16α,19,20β,25-pentahydroxycucurbit-5,23-dien-11,22-dione
Synonyms
LM ID
LMST01010519
Formula
Exact Mass
Calculate m/z
518.324355
Sum Composition
Status
Active
3D model of Deacetylcucurbitacin C
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)
NUFIOTUSJMDQNJ-WCEPEJTKSA-N
InChi (Click to copy)
InChI=1S/C30H46O7/c1-25(2,36)13-12-22(34)29(7,37)24-19(32)14-27(5)20-10-8-17-18(9-11-21(33)26(17,3)4)30(20,16-31)23(35)15-28(24,27)6/h8,12-13,18-21,24,31-33,36-37H,9-11,14-16H2,1-7H3/b13-12+/t18-,19-,20+,21+,24+,27+,28-,29+,30+/m1/s1
SMILES (Click to copy)
[C@@]12(CO)C(=O)C[C@]3(C)[C@]([H])([C@H](O)C[C@@]3(C)[C@]1([H])CC=C1C(C)(C)[C@H](CC[C@@]21[H])O)[C@](O)(C)C(=O)/C=C/C(O)(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
529.09
Topological Polar Surface Area
135.29
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
4.15
Molar Refractivity
141.78
Admin
Created at
22nd Apr 2022
Updated at
22nd Apr 2022