Cas no 81571-25-7 (Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]-,[3(R)]- (9CI))

Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]-,[3(R)]- (9CI) structure
81571-25-7 structure
Product Name:Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]-,[3(R)]- (9CI)
CAS No:81571-25-7
MF:C51H69N5O9
MW:896.12167429924
CID:722209
PubChem ID:3067467
Update Time:2025-04-19

Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]-,[3(R)]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]-,[3(R)]- (9CI)
    • VLE
    • N-(1-Ethoxy-4-methyl-1-oxopentan-2-yl)-15-[5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboximidic acid
    • Ethyl N-(O-4-deacetyl-vinblasin-23-oyl)-L-leucinate
    • DTXSID501002060
    • 81571-25-7
    • Methyl 13-[10-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
    • Vincaleukoblastine, O(sup 4)-deacetyl-3-de(methoxycarbonyl)-3-(((1-(ethoxycarbonyl)-3-methylbutyl)amino)carbonyl)-, (3(R))-
    • Inchi： 1S/C51H69N5O9/c1-9-47(61)26-31-27-50(46(60)64-8,40-33(17-21-55(28-31)29-47)32-15-12-13-16-36(32)52-40)35-24-34-38(25-39(35)63-7)54(6)43-49(34)19-22-56-20-14-18-48(10-2,42(49)56)44(58)51(43,62)45(59)53-37(23-30(4)5)41(57)65-11-3/h12-16,18,24-25,30-31,37,42-44,52,58,61-62H,9-11,17,19-23,26-29H2,1-8H3,(H,53,59)
    • InChI Key： OZPPQAAESSDMFW-UHFFFAOYSA-N
    • SMILES： OC1(C(NC(C(=O)OCC)CC(C)C)=O)C(C2(C=CCN3CCC4(C5C=C(C6(C(=O)OC)C7=C(C8C=CC=CC=8N7)CCN7CC(CC)(CC(C7)C6)O)C(=CC=5N(C)C41)OC)C32)CC)O

Computed Properties

  • Exact Mass: 895.51
  • Monoisotopic Mass: 895.51
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 65
  • Rotatable Bond Count: 13
  • Complexity: 1840
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 10
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.1
  • Topological Polar Surface Area: 177?2

Experimental Properties

  • Density: 1.33
  • Refractive Index: 1.66
  • PSA: 180.62000
  • LogP: 5.12220

Vincaleukoblastine,O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]-,[3(R)]- (9CI) Related Literature

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