Cas no 81604-85-5 (Neocarzinostatin chromophore)

Neocarzinostatin chromophore structure
Neocarzinostatin chromophore structure
Product Name:Neocarzinostatin chromophore
CAS No:81604-85-5
MF:C35H33NO12
MW:659.636030912399
CID:986909
Update Time:2024-03-01

Neocarzinostatin chromophore Chemical and Physical Properties

Names and Identifiers

    • neocarzinostatin chromophore
    • Ncs-chrom
    • Neocarzinostatin chromophore I
    • Ncs-Chromophore
    • NEOCARZINOSTATIN-CHROMOPHORE
    • 2SJ8J82D90
    • Neocarzinostatin chrom I
    • Chromophore
    • Neocarzinostatin chromophore A
    • 1o5p
    • C12049
    • (+)-neocarzinostatin chromophore
    • DB04408
    • Q2684
    • Neocarzinostatin chromophore
    • Inchi: 1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
    • InChI Key: QZGIWPZCWHMVQL-UIYAJPBUSA-N
    • SMILES: O1[C@@H]2C#CC=C3C(C#C[C@]12[C@H]1COC(=O)O1)=C[C@H]([C@@H]3O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)NC)OC(C1=C(C=CC2C(C)=CC(=CC1=2)OC)O)=O |c:4|

Computed Properties

  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 48
  • Rotatable Bond Count: 8
  • Complexity: 1520
  • Topological Polar Surface Area: 175
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