(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

• ChemBase ID: 126052
• Molecular Formular: C45H57N3O9
• Molecular Mass: 783.94878
• Monoisotopic Mass: 783.40948042
• SMILES: O=C1N(C)[C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H]1C(C)C)Cc1ccccc1)C)C(C)C)Cc1ccccc1)C)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)C(C)C)C)Cc1ccccc1)C(C)C)C
• 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
• InChIKey: GYSCAQFHASJXRS-FFCOJMSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• IUPAC Traditional name: beauvericin
• Synonyms: Beauvericin

Database IDs

• CAS Number: 26048-05-5
• PubChem SID: 162220393
• PubChem CID: 3007984
• CHEBI ID: 3000
• CHEMBL: 373872
• Chemspider ID: 2277520
• KEGG ID: C11590
• Wikipedia Title: Beauvericin

CALCULATED PROPERTIES

• Acid pKa: 18.801216
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.2708607
• LogD (pH = 7.4): 7.2708607
• Log P: 7.2708607
• Molar Refractivity: 213.4689 cm^3
• Polarizability: 84.44803 Å^3
• Polar Surface Area: 139.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false