[(2r)-3-[[(2s)-1-[[(5s,8s,11s,12s,15s,18s,21r)-8-[(2r)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-2-[(1r)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Structural Information

Molecular Formula

C₄₇H₆₈N₁₀O₁₈S

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(C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)[C@@H](C)O)O)CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)O)C

InChI

InChI=1S/C47H68N10O18S/c1-6-23(2)36-46(70)75-25(4)37(55-40(64)32(20-26-9-13-28(59)14-10-26)53-42(66)34(61)22-74-76(71,72)73)43(67)51-30(8-7-19-50-47(48)49)39(63)52-31-17-18-35(62)57(44(31)68)38(24(3)58)45(69)56(5)33(41(65)54-36)21-27-11-15-29(60)16-12-27/h9-16,23-25,30-38,58-62H,6-8,17-22H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H4,48,49,50)(H,71,72,73)/t23-,24-,25+,30+,31+,32+,33+,34-,35-,36+,37+,38?/m1/s1

InChIKey

TYSLVBJOPFOBFU-WRXHAISRSA-N

Compound name

[(2R)-3-[[(2S)-1-[[(5S,8S,11S,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Related CIDs

• CID 155802344