Molecule ID: 10057320

IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Description: The molecule is a member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as an antineoplastic agent, an apoptosis inducer and a bacterial metabolite.

SMILES: Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCNCCCCN)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N

SELFIES: [C][C][=C][Branch2][#Branch2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch2][C][Branch1][C][O][=N][C][C][C][=N][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][S][Ring1][P][=C][S][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O][NH1][C][Ring2][#Branch1][P][=N]

InChI: InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55+,56-/m0/s1

Molecular Properties:
- Polar Surface Area: 722.0 Ų
- LogP: -8.8