Enniatin b | SBID = 962 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2: 140.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 6.5
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 9.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 6.0
3D Volume/Å3: 498.4
Sum Formula: C33H57N3O9
M / g/mol: 639.8
Complexity: 952.0
Number of Conformers: 9.0

Identifiers

  • Tags: macrocycle, typical host
  • Name: Enniatin b
  • Preferred Abbreviation: Enniatin b
  • IUPAC Name: (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
  • CAS: 917-13-5
  • CID: 164754
  • InChiKey: MIZMDSVSLSIMSC-VYLWARHZSA-N
  • 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
  • CanoSmiles: CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
  • IsoSmiles: CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](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(C)C)C)C(C)C