Valinomycin | SBID = 963 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2: 332.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 9.1
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 18.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 12.0
3D Volume/Å3:
Sum Formula: C54H90N6O18
M / g/mol: 1111.3
Complexity: 1910.0
Number of Conformers: 0.0

Identifiers

  • Tags: macrocycle, typical host
  • Name: Valinomycin
  • Preferred Abbreviation: Valinomycin
  • IUPAC Name: (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
  • CAS: 2001-95-8
  • CID: 3000706
  • InChiKey: FCFNRCROJUBPLU-DNDCDFAISA-N
  • InChi: InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1
  • CanoSmiles: CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
  • IsoSmiles: 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)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)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C