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

• ChemBase ID: 306003
• Molecular Formular: C34H59N3O9
• Molecular Mass: 653.84696
• Monoisotopic Mass: 653.42513048
• SMILES: N1([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](C1=O)C(C)C)C(CC)C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C
• Canonical SMILES: CCC([C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C
• InChI: InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22?,23-,24-,25-,26+,27+,28+/m0/s1
• InChIKey: UQCSETXJXJTMKO-HLRZJIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R,9S,12R,15S,18R)-3-(butan-2-yl)-4,10,16-trimethyl-6,9,12,15,18-pentakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• IUPAC Traditional name: (3S,6R,9S,12R,15S,18R)-3,6,9,12,18-pentaisopropyl-4,10,16-trimethyl-15-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• Synonyms: Enniatin B1

Database IDs

• CAS Number: 19914-20-6

CALCULATED PROPERTIES

• Acid pKa: 18.801882
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.408936
• LogD (pH = 7.4): 5.408936
• Log P: 5.408936
• Molar Refractivity: 171.1997 cm^3
• Polarizability: 68.626236 Å^3
• Polar Surface Area: 139.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder