Cas no 60820-65-7 (methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate)

methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate structure
60820-65-7 structure
Product Name:methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate
CAS No:60820-65-7
MF:C35H40N4O3
MW:564.717108726501
CID:1623477
PubChem ID:441994
Update Time:2025-04-21

methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate Chemical and Physical Properties

Names and Identifiers

    • methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate
    • methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxy
    • Bonafousine
    • Q27105955
    • CHEBI:3149
    • methyl (1S,15S,17S,18S)-5-[(2R,5R)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-yl]-17-ethyl-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
    • DTXSID80331708
    • AC1L9C2H
    • 60820-65-7
    • C09050
    • Inchi： 1S/C35H40N4O3/c1-3-20-16-19-17-35(34(41)42-2)32-24(13-15-38(18-19)33(20)35)22-8-11-28(40)29(30(22)37-32)27-10-9-25-31-23(12-14-36-25)21-6-4-5-7-26(21)39(27)31/h4-8,11,19-20,25,27,33,36-37,40H,3,9-10,12-18H2,1-2H3/t19-,20-,25+,27+,33-,35+/m0/s1
    • InChI Key： HLAQOSKRDJCTPZ-BCVSJKHFSA-N
    • SMILES： CC[C@@H]1[C@@H]2N3CCC4C5C(=C(C(=CC=5)O)[C@@H]5N6C7C(C8=C6[C@H](NCC8)CC5)=CC=CC=7)NC=4[C@]2(C(OC)=O)C[C@@H](C3)C1

Computed Properties

  • Exact Mass: 564.31
  • Monoisotopic Mass: 564.31
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 4
  • Complexity: 1070
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.244
  • Topological Polar Surface Area: 82.5?2

Experimental Properties

  • Density: 1.5
  • Refractive Index: 1.788

methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate Related Literature

Related Categories

60820-65-7 (methyl (2alpha)-14-[(3aR,6R)-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de][1,5]naphthyridin-6-yl]-13-hydroxyibogamine-18-carboxylate) Related Products

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