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Substance Name: Cleomycin B2
RN: 76741-88-3
UNII: AH0627T77D
InChIKey: HHZSNKZXZCTAOT-BEZFEASDSA-N

Molecular Weight

  • 1437.5306
 
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Names and Synonyms

Name of Substance

  • Cleomycin B2

Synonym

  • UNII-AH0627T77D

Systematic Name

  • Bleomycinamide, N(1)-(4-((aminoiminomethyl)amino)butyl)-16-de(1-hydroxyethyl)-16-(1-hydroxycyclopropyl)-, (16S)-

Registry Numbers

CAS Registry Number

  • 76741-88-3

FDA UNII

  • AH0627T77D

System Generated Number

  • 0076741883

Structure Descriptors

InChI

1S/C56H84N20O21S2/c1-20-32(73-45(76-43(20)59)24(12-30(58)79)68-13-23(57)44(60)85)48(88)74-33(39(25-14-64-19-69-25)95-53-41(37(83)35(81)28(15-77)94-53)96-52-38(84)40(97-55(63)91)36(82)29(16-78)93-52)49(89)70-22(3)34(80)21(2)46(86)75-42(56(92)7-8-56)50(90)66-11-6-31-71-27(18-98-31)51-72-26(17-99-51)47(87)65-9-4-5-10-67-54(61)62/h14,17-19,21-24,28-29,33-42,52-53,68,77-78,80-84,92H,4-13,15-16,57H2,1-3H3,(H2,58,79)(H2,60,85)(H2,63,91)(H,64,69)(H,65,87)(H,66,90)(H,70,89)(H,74,88)(H,75,86)(H2,59,73,76)(H4,61,62,67)/t21-,22+,23-,24-,28-,29+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1

InChIKey

HHZSNKZXZCTAOT-BEZFEASDSA-N

Smiles

Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2cnc[nH]2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@H](C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=N)N)C7(CC7)O)O