Structure Database (LMSD)
Common Name
Cucurbitacin B
Systematic Name
Synonyms
LM ID
LMST01010104
Formula
Exact Mass
Calculate m/z
558.31927
Sum Composition
Status
Active
3D model of Cucurbitacin B
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)
IXQKXEUSCPEQRD-DKRGWESNSA-N
InChi (Click to copy)
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C)[C@@]1(C)CC([C@@]1(C)[C@]3([H])C[C@@H](C(=O)C(C)(C)C3=CC[C@@]21[H])O)=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
567.20
Topological Polar Surface Area
138.20
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
8
logP
4.64
Molar Refractivity
149.81
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Created at
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Updated at
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