Cas no 69937-02-6 (3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI))

3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI) structure
69937-02-6 structure
Product Name:3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI)
CAS No:69937-02-6
MF:C44H50N8
MW:690.921409130096
CID:512618
PubChem ID:172448
Update Time:2025-04-19

3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI) Chemical and Physical Properties

Names and Identifiers

    • 3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI)
    • 3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''
    • quadrigemine A
    • Q27108134
    • Pyrrolo[2,3-b]indole, quadrigemine A deriv.
    • Quadrigemin-C
    • SCHEMBL19655967
    • 112295-93-9
    • CHEBI:8689
    • Quadrigemine-A
    • Calycanthidine, 1-demethyl-8,8'-bis(2,3,8,8a-tetrahydro-1-methylpyrrolo(2,3-b)indol-3a(1H)-yl)-, (2'beta,3'alpha,8(3aR,8aR),8'(3aR,8aR))-
    • 69937-02-6
    • C09234
    • Stereoisomer of 2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecah ydro-1,1',1'',1'''-tetramethyl-3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a (1'''H)-quaterpyrrolo[2,3-b]indole
    • DTXSID90920723
    • XRCKDTICIIHERM-UHFFFAOYSA-N
    • 1~1~,2~1~,3~1~,4~1~-Tetramethyl-1~2~,1~3~,1~8~,1~8a~,2~2~,2~3~,2~8~,2~8a~,3~2~,3~3~,3~8~,3~8a~,4~2~,4~3~,4~8~,4~8a~-hexadecahydro-1~1~H,2~1~H,3~1~H,4~1~H-1~3a~,2~7~:2~3a~,3~3a~:3~7~,4~3a~-quaterpyrrolo[2,3-b]indole
    • Quadrigemine C
    • Inchi: 1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3
    • InChI Key: XRCKDTICIIHERM-UHFFFAOYSA-N
    • SMILES: N1(C)CCC2(C3C=CC=C(C45C6C=CC=CC=6NC4N(C)CC5)C=3NC12)C12C3C=CC=C(C45C6C=CC=CC=6NC4N(C)CC5)C=3NC1N(C)CC2

Computed Properties

  • Exact Mass: 690.416
  • Monoisotopic Mass: 690.416
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 52
  • Rotatable Bond Count: 3
  • Complexity: 1320
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 8
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 7.5
  • Topological Polar Surface Area: 61.1?2

Experimental Properties

  • Density: 1.275
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.68

3a(1H),7':3'a,3''a(1'H,1''H):7'',3'''a(1'''H)-Quaterpyrrolo[2,3-b]indole,2,2',2'',2''',3,3',3'',3''',8,8',8'',8''',8a,8'a,8''a,8'''a-hexadecahydro-1,1',1'',1'''-tetramethyl-,stereoisomer (9CI) Related Literature

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