Bufotoxin

CAS Registry Number®

464-81-3
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CAS Name

Bufotoxin

Molecular Formula

C40H60N4O10

Molecular Mass

756.93

Cite this Page

Bufotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=464-81-3 (retrieved 2024-05-18) (CAS RN: 464-81-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    145-146 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28+,29-,30+,31+,35+,38+,39-,40+/m1/s1

InChIKey

InChIKey=HDTHCLKLBSPBIS-JBXNKDOXSA-N

SMILES

C[C@@]12[C@H]([C@@H](OC(C)=O)C[C@]1(O)[C@]3([C@](CC2)([C@]4(C)[C@](CC3)(C[C@@H](OC(CCCCCCC(N[C@@H](CCCNC(=N)N)C(O)=O)=O)=O)CC4)[H])[H])[H])C=5C=CC(=O)OC5

Canonical SMILES

O=C1OC=C(C=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC(=O)CCCCCCC(=O)NC(C(=O)O)CCCNC(=N)N)CCC5(C)C4CCC23C

Other Names for this Substance

  • Bufa-20,22-dienolide, 16-(acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxy-, (3β,5β,16β)-
  • 5β-Bufa-20,22-dienolide, 3β,14,16β-trihydroxy-, 16-acetate, 3→N2-ester with N2-(7-carboxyheptanoyl)-L-arginine
  • Arginine, N2-(7-carboxyheptanoyl)-, N2→3-ester with 3β,14,16β-trihydroxy-5β-bufa-20,22-dienolide 16-acetate, L-
  • L-Arginine, bufa-20,22-dienolide deriv.
  • (3β,5β,16β)-16-(Acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxybufa-20,22-dienolide

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Deleted or Replaced CAS Registry Numbers

22369-00-2

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