Structure Database (LMSD)

Common Name
Nystatin A3
Systematic Name
Synonyms
LM ID
LMPK06000005
Status
Active
Exact Mass
Calculate m/z
1055.566499
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
IKYMLQOHQLVORI-PLAPNZKPSA-N
InChi (Click to copy)
InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
SMILES (Click to copy)
O1[C@H](C)[C@H]([C@H](N)[C@@H]([C@@H]1O[C@H]1C=CC=CC=CC=CCCC=CC=C[C@@H]([C@@H](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@@]2(C[C@H](O)[C@@H](C(=O)O)[C@]([H])(C1)O2)O)C)O)O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 1041.70
Topological Polar Surface Area 366.58
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 6.54
Molar Refractivity 277.16

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Created at
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Updated at
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