[(2s)-3-[[(2r)-1-[[(2r,5s,8s,11s,12s,15s,18s,21r)-8-[(2s)-butan-2-yl]-2-[(2r)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

Structural Information

Molecular Formula

C₅₇H₇₉N₇O₁₈S

SMILES

CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@H](C)CC)O)CCC4=CC(=C(C=C4)O)C)NC(=O)[C@@H](CCC5=CC=C(C=C5)O)NC(=O)[C@H](COS(=O)(=O)O)OC)C

InChI

InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31-,32+,34-,40-,41+,42-,43-,45-,46+,47-,48-,49+/m0/s1

InChIKey

NLQWQLCUSBPPRU-QSYYJPTJSA-N

Compound name

[(2S)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

Related CIDs

• CID 155802227