Bleomycin B2

CAS Registry Number®

9060-10-0
No image available.

CAS Name

Bleomycin B2

Molecular Formula

C55H84N20O21S2

Molecular Mass

1425.51

Cite this Page

Bleomycin B2.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=9060-10-0 (retrieved 2024-07-12) (CAS RN: 9060-10-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1

InChIKey

InChIKey=NBLHOLNNKJBEDC-XOGQCRKLSA-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(NCCCCNC(=N)N)=O)=CS3)=O)[C@@H](C)O)=O)C)O)C)=O)(O[C@H]4[C@@H](O[C@@H]5[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@H](CO)O4)C6=CN=CN6

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)NCCCCNC(=N)N)C(O)C)C)OC(CO)C(O)C2O)N

Other Names for this Substance

  • Bleomycinamide, N1-[4-[(aminoiminomethyl)amino]butyl]-
  • N1-[4-[(Aminoiminomethyl)amino]butyl]bleomycinamide
  • Bleomycin B2
  • Dehydrophleomycin D1
  • Phleomycin D2

Deleted or Replaced CAS Registry Numbers

11031-12-2, 11032-75-0