U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C65H101ClN20O21S2
Molecular Weight 1598.202
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BLEOMYCIN M5196

SMILES

[H][C@](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C1=NC(=NC(N)=C1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)C4=CN=CN4)([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCN(C)CCCNC(=N)CC7CCC(Cl)CC7

InChI

InChIKey=XICZVSPUDPNBAU-FREGQCQZSA-N
InChI=1S/C65H101ClN20O21S2/c1-27-43(82-56(85-54(27)70)34(19-41(69)90)77-20-33(67)55(71)96)60(100)84-45(51(35-21-73-26-78-35)105-64-53(49(94)47(92)38(22-87)104-64)106-63-50(95)52(107-65(72)102)48(93)39(23-88)103-63)61(101)79-29(3)46(91)28(2)57(97)83-44(30(4)89)59(99)76-15-12-42-80-37(25-108-42)62-81-36(24-109-62)58(98)75-14-7-17-86(5)16-6-13-74-40(68)18-31-8-10-32(66)11-9-31/h21,24-26,28-34,38-39,44-53,63-64,77,87-89,91-95H,6-20,22-23,67H2,1-5H3,(H2,68,74)(H2,69,90)(H2,71,96)(H2,72,102)(H,73,78)(H,75,98)(H,76,99)(H,79,101)(H,83,97)(H,84,100)(H2,70,82,85)/t28-,29+,30+,31?,32?,33-,34-,38-,39+,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,63+,64-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
BLEOMYCIN M5196
Common Name English
BLEOMYCINAMIDE, N1-(3-((3-((2-(4-CHLOROCYCLOHEXYL)-1-IMINOETHYL)AMINO)PROPYL)METHYLAMINO)PROPYL)-
Systematic Name English
BLEOMYCIN M 5196
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID101031887
Created by admin on Sat Dec 16 08:18:19 GMT 2023 , Edited by admin on Sat Dec 16 08:18:19 GMT 2023
PRIMARY
FDA UNII
RVR2EK66PE
Created by admin on Sat Dec 16 08:18:19 GMT 2023 , Edited by admin on Sat Dec 16 08:18:19 GMT 2023
PRIMARY
CAS
69227-45-8
Created by admin on Sat Dec 16 08:18:19 GMT 2023 , Edited by admin on Sat Dec 16 08:18:19 GMT 2023
PRIMARY
PUBCHEM
101826979
Created by admin on Sat Dec 16 08:18:19 GMT 2023 , Edited by admin on Sat Dec 16 08:18:19 GMT 2023
PRIMARY