Cas no 169181-35-5 (Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI))

Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI) structure
169181-35-5 structure
Product Name:Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI)
CAS No:169181-35-5
MF:C26H25N3O9
MW:523.491407155991
CID:166910
PubChem ID:15236492
Update Time:2025-04-19

Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI)
    • Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2...
    • Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimeth
    • methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate
    • Benzo1,2-b:4,3-bdipyrrole-2-carboxylic acid, 1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (2R)-
    • Duocarmycin D
    • SCHEMBL23567938
    • CHEBI:226214
    • 169181-35-5
    • DTXSID80570357
    • Inchi： 1S/C26H25N3O9/c1-26(25(34)38-5)23(32)18-17-12(10-30)9-29(14(17)8-15(31)20(18)28-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)27-13/h6-9,27-28,30-31H,10H2,1-5H3/t26-/m1/s1
    • InChI Key： OXYZQOYSQSPFMI-AREMUKBSSA-N
    • SMILES： O=C1C2C(=C(C=C3C=2C(CO)=CN3C(C2=CC3C=C(C(=C(C=3N2)OC)OC)OC)=O)O)N[C@]1(C(=O)OC)C

Computed Properties

  • Exact Mass: 523.15907938g/mol
  • Monoisotopic Mass: 523.15907938g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 7
  • Complexity: 951
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 24
  • XLogP3: 2.5
  • Topological Polar Surface Area: 161?2

Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI) Related Literature

Related Categories

169181-35-5 (Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylicacid,1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (2R)- (9CI)) Related Products

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