Beauvericin

C45H57N3O9CAS 26048-05-5783.96 g/mol

Open in Covalent MOL file
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AmideEsterLactamLactone

Properties

Molecular formula
C45H57N3O9
Molar mass
783.96 g/mol
Exact mass
783.4095 Da
logP
4.91Crippen estimate
Polar surface area
139.8 Ų
H-bond donors / acceptors
0 / 9
Rotatable bonds
9
Stereocentres
R, S, R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
26048-05-5
SMILES
CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
InChIKey
GYSCAQFHASJXRS-FFCOJMSVSA-N
InChI
InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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