methyl N-[(2S,5Z,9S,13E)-2-[(2S,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzoyl]sulfanyl-4-hydroxy-6-methyl-oxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-ethylamino-4-methoxy-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-9-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-12-bicyclo[7.3.1]trideca-5,12-dien-3,7-diynyl]carbamate
Molecular Formula:
C55H74IN3O21S4
InChI: InChI=1/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+/m1/s1/f/h58H
InChIKey: InChIKey=HXCHCVDVKSCDHU-BHENIZNEDD
SMILES: CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O
Names:
methyl N-[(2S,5Z,9S,13E)-2-[(2S,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzoyl]sulfanyl-4-hydroxy-6-methyl-oxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-ethylamino-4-methoxy-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-9-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-12-bicyclo[7.3.1]trideca-5,12-dien-3,7-diynyl]carbamate
Registries:
PubChem CID 10486648
PubChem ID 15510592
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