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Substance Name: Vintriptol acid
RN: 81571-39-3
InChIKey: YABQZSJIGYTYGC-JTDCLCFKSA-N

Note

  • Metabolite of vintriptol.

Molecular Formula

  • C54-H64-N6-O9

Molecular Weight

  • 941.1326
 
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Names and Synonyms

Name of Substance

  • Vintriptol acid

Synonyms

  • N-(Deacetyl-O-4-vinblastoyl-23)-L-tryptophan
  • VtrpA

Systematic Name

  • Vincaleukoblastine, 3-(((1-carboxy-2-(1H-indol-3-yl)ethyl)amino)carbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, (3(S))-

Registry Numbers

CAS Registry Number

  • 81571-39-3

System Generated Number

  • 0081571393

Structure Descriptors

InChI

1S/C54H64N6O9/c1-6-50(66)26-31-27-53(49(65)69-5,43-35(17-21-59(29-31)30-50)34-14-9-11-16-39(34)56-43)37-24-36-41(25-42(37)68-4)58(3)46-52(36)19-22-60-20-12-18-51(7-2,45(52)60)47(63)54(46,67)48(64)57-40(44(61)62)23-32-28-55-38-15-10-8-13-33(32)38/h8-16,18,24-25,28,31,40,45-47,55-56,63,66-67H,6-7,17,19-23,26-27,29-30H2,1-5H3,(H,57,64)(H,61,62)/t31-,40+,45-,46+,47+,50-,51+,52?,53-,54-/m0/s1

InChIKey

YABQZSJIGYTYGC-JTDCLCFKSA-N

Smiles

CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc5OC)N([C@@H]7C68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)O)O)O)CC)C)C(=O)OC)O