Cas no 120851-46-9 (Cirramycin A1,4'-O-[(2S,5R,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]- (9CI))

Cirramycin A1,4'-O-[(2S,5R,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]- (9CI) structure
120851-46-9 structure
Product Name:Cirramycin A1,4'-O-[(2S,5R,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]- (9CI)
CAS No:120851-46-9
MF:C37H61NO12
MW:711.879752874374
CID:153229
PubChem ID:6440083
Update Time:2025-04-19

Cirramycin A1,4'-O-[(2S,5R,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Cirramycin A1,4'-O-[(2S,5R,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]- (9CI)
    • 2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-1
    • cirramycin F2
    • (14E)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,6-dideoxy-3-(dimethylamino)-4-O-[(2R,5R,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]hexopyranoside
    • Cirramycin A1, 4'-O-(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-, (4'(2S,5R,6S))-
    • Cirramycin F-2
    • 120851-46-9
    • 2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
    • CHEBI:221885
    • Antibiotic A 6888C
    • Cirramycin F1
    • Cirramycin F-1
    • Inchi： 1S/C37H61NO12/c1-10-28-21(4)35-37(7,50-35)15-13-25(40)19(2)17-24(14-16-39)33(20(3)27(42)18-29(43)47-28)49-36-32(44)31(38(8)9)34(23(6)46-36)48-30-12-11-26(41)22(5)45-30/h13,15-16,19-24,26-28,30-36,41-42,44H,10-12,14,17-18H2,1-9H3/b15-13+/t19?,20?,21?,22-,23?,24?,26+,27?,28?,30+,31?,32?,33?,34?,35?,36?,37?/m0/s1
    • InChI Key： SAOQQRXVSNNARU-HXDONHASSA-N
    • SMILES： O1C2(C=CC(C(C)CC(CC=O)C(C(C)C(CC(=O)OC(CC)C(C)C12)O)OC1C(C(C(C(C)O1)O[C@@H]1CC[C@H]([C@H](C)O1)O)N(C)C)O)=O)C |t:2|

Computed Properties

  • Exact Mass: 711.41953
  • Monoisotopic Mass: 711.41937638g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 8
  • Complexity: 1180
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 14
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 174?2

Experimental Properties

  • PSA: 173.82

Cirramycin A1,4'-O-[(2S,5R,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]- (9CI) Related Literature

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