Peplomycin sulfate

CAS Registry Number®

70384-29-1

CAS Name

Peplomycin sulfate

Molecular Formula

C61H88N18O21S2.H2O4S

Cite this Page

Peplomycin sulfate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=70384-29-1 (retrieved 2024-11-22) (CAS RN: 70384-29-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    196-198 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C61H88N18O21S2.H2O4S/c1-24-39(76-52(79-50(24)64)31(16-37(63)83)71-17-30(62)51(65)89)56(93)78-41(47(32-18-67-23-72-32)98-60-49(45(87)43(85)35(19-80)97-60)99-59-46(88)48(100-61(66)95)44(86)36(20-81)96-59)57(94)73-27(4)42(84)25(2)53(90)77-40(28(5)82)55(92)70-15-12-38-74-34(22-101-38)58-75-33(21-102-58)54(91)69-14-9-13-68-26(3)29-10-7-6-8-11-29;1-5(2,3)4/h6-8,10-11,18,21-23,25-28,30-31,35-36,40-49,59-60,68,71,80-82,84-88H,9,12-17,19-20,62H2,1-5H3,(H2,63,83)(H2,65,89)(H2,66,95)(H,67,72)(H,69,91)(H,70,92)(H,73,94)(H,77,90)(H,78,93)(H2,64,76,79);(H2,1,2,3,4)/t25-,26-,27+,28+,30-,31-,35-,36+,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,59+,60-;/m0./s1

InChIKey

InChIKey=ZHHIHQFAUZZMTG-BSVJBJGJSA-N

SMILES

[C@H]([C@H](NC(=O)C1=NC([C@@H](NC[C@@H](C(N)=O)N)CC(N)=O)=NC(N)=C1C)C(N[C@@H]([C@H]([C@@H](C(N[C@H](C(NCCC2=NC(=CS2)C3=NC(C(NCCCN[C@@H](C)C4=CC=CC=C4)=O)=CS3)=O)[C@@H](C)O)=O)C)O)C)=O)(O[C@H]5[C@@H](O[C@@H]6[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](CO)O6)[C@@H](O)[C@H](O)[C@H](CO)O5)C7=CN=CN7.S(=O)(=O)(O)O

Canonical SMILES

O=C(OC1C(O)C(OC(CO)C1O)OC2C(OC(C3=CN=CN3)C(NC(=O)C=4N=C(N=C(N)C4C)C(NCC(N)C(=O)N)CC(=O)N)C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C=7C=CC=CC7)C)C(O)C)C)OC(CO)C(O)C2O)N.O=S(=O)(O)O

Other Names for this Substance

  • Bleomycinamide, N1-[3-[(1-phenylethyl)amino]propyl]-, sulfate (1:1)
  • Bleomycinamide, N1-[3-[(1-phenylethyl)amino]propyl]-, (S)-, sulfate (1:1) (salt)
  • Bleomycinamide, N1-[3-[[(1S)-1-phenylethyl]amino]propyl]-, sulfate (1:1) (salt)
  • Pepleomycin sulfate
  • NK 631

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Deleted or Replaced CAS Registry Numbers

69880-92-8, 70223-26-6, 70732-46-6

CAS INSIGHTSTM
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