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

• ChemBase ID: 305928
• Molecular Formular: C33H57N3O9
• Molecular Mass: 639.82038
• Monoisotopic Mass: 639.40948042
• 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(C)C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C
• Canonical SMILES: CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
• InChIKey: MIZMDSVSLSIMSC-VYLWARHZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 917-13-5

CALCULATED PROPERTIES

• Acid pKa: 18.801912
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9643674
• LogD (pH = 7.4): 4.9643674
• Log P: 4.9643674
• Molar Refractivity: 166.5987 cm^3
• Polarizability: 66.79325 Å^3
• Polar Surface Area: 139.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5