Molecule ID: 56927672

IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2S,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

Description: The molecule is a calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, a calicheamicin and an enediyne antibiotic.

SMILES: CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(N=C(O)OC)=C3/C4=C\CSSSC)O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC

SELFIES: [C][C][N][C@H1][C][O][C@@H1][Branch2][#Branch2][C][O][C@H1][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C][#C][/C][=C][\C][#C][C@][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][Branch2][N][=C][Branch1][C][O][O][C][=C][Ring2][Ring1][Ring1][/C][Ring1][=N][=C][\C][S][S][S][C][O][C@@H1][Branch1][C][C][C@@H1][Branch2][=Branch1][=Branch1][N][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][C][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][I][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring2][Ring1][C@@H1][Ring2][=Branch1][#Branch1][O][C][C@@H1][Ring2][=Branch1][#C][O][C]

InChI: InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27-,28+,30-,31-,33-,34-,35-,36-,40+,42-,43-,44+,47+,48+,50+,52-,53-,55-/m0/s1

Molecular Properties:
- Polar Surface Area: 410.0 Ų
- LogP: 2.0