Cas no 131944-48-4 ((E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity)

(E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity structure
131944-48-4 structure
Product Name:(E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity
CAS No:131944-48-4
MF:C44H69NO12
MW:804.018174886703
CID:1058886
PubChem ID:71316761
Update Time:2024-11-02

(E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity Chemical and Physical Properties

Names and Identifiers

    • Tacrolimus Impurity 2
    • [3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]-
    • [3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]-7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-Hexadecahydro-7,21-dihydroxy-3-(4-hydroxy-3-methoxycyclohexyl)-16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propenyl)-7,21-epo
    • Cefdinir Impurity PQ mixture
    • (1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27S,29R)-1,16-dihydroxy-12-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-19-prop-2-enyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9]triaconta-13,20-diene-2,3,10,18-tetrone
    • (1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-1,16-Dihydroxy-12-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-19-prop-2-enyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9]triaconta-13,20-diene-2,3,10,18-tetrone
    • DTXSID80747789
    • (E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity
    • 131944-48-4
    • [3R-[3R*(1R*,3R*,4R*),4E,6S*,7S*,10R*,11E,14S*,16S*,17R*,18S*,20R*,21R*,28aS*]]-7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-Hexadecahydro-7,21-dihydroxy-3-(4-hydroxy-3-methoxycyclohexyl)-16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propenyl)-7,2
    • Inchi： 1S/C44H69NO12/c1-10-13-30-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-29(6)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(31-15-16-33(46)36(23-31)53-7)28(5)21-27(4)34(47)24-35(30)48/h10,19,21,26-27,29-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,28-21+/t26-,27-,29+,30+,31+,32-,33+,34-,36-,37-,38+,39-,40+,44+/m0/s1
    • InChI Key： CISNOWSTVWQKDD-TVNFFHGDSA-N
    • SMILES： O1[C@]2(C(C(N3CCCC[C@H]3C(=O)O[C@@H](C(C)=C[C@H](C)[C@H](CC([C@H](CC=C)C=C(C)C[C@H](C)C[C@@H]([C@@H]1[C@@H](C[C@H]2C)OC)OC)=O)O)[C@@H]1CC[C@H]([C@H](C1)OC)O)=O)=O)O |c:27,t:16|

Computed Properties

  • Exact Mass: 803.48200
  • Monoisotopic Mass: 803.48197664g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 6
  • Complexity: 1480
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 14
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 178?2

Experimental Properties

  • Melting Point: 115-120°C
  • PSA: 178.36000
  • LogP: 4.57690

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