Structure Database (LMSD)
Common Name
Cucurbitacin H
Systematic Name
Synonyms
LM ID
LMST01010109
Formula
Exact Mass
Calculate m/z
534.31927
Sum Composition
Status
Curated
3D model of Cucurbitacin H
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
String Representations
InChiKey (Click to copy)
ABNDMUIXCBUBLO-REQJDAJISA-N
InChi (Click to copy)
InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)CC(O)C(O)(C)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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
537.88
Topological Polar Surface Area
152.36
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.56
Molar Refractivity
142.26
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Created at
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Updated at
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