2-[3-[(2r,4z,7s,10r,13s,16s,22s,25s,28r,31s,34s,37r)-37-benzyl-22-butan-2-yl-4-ethylidene-19-[(1r)-1-hydroxyethyl]-25-[(1s)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-13-(2-methylsulfanylethyl)-3,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-2,16,28,31,34-penta(propan-2-yl)-1,6,9,12,15,18,21,24,27,30,33,36-dodecaza-3-azoniacyclooctatriacont-7-yl]propyl]guanidine

Structural Information

Molecular Formula

C₇₁H₁₁₃N₁₆O₁₆S

SMILES

CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]([N+](=O)/C(=C\C)/C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N1)[C@@H](C)O)C(C)C)CCSC)CC2=CC=C(C=C2)O)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)[C@H](C)O

InChI

InChI=1S/C71H112N16O16S/c1-17-40(13)55-68(100)85-56(41(14)88)69(101)82-54(38(9)10)66(98)81-53(37(7)8)65(97)80-51(35(3)4)64(96)78-49(33-43-23-20-19-21-24-43)62(94)86-58(39(11)12)87(103)50(18-2)63(95)76-46(25-22-31-74-71(72)73)59(91)77-48(34-44-26-28-45(90)29-27-44)61(93)75-47(30-32-104-16)60(92)79-52(36(5)6)67(99)84-57(42(15)89)70(102)83-55/h18-21,23-24,26-29,35-42,46-49,51-58,88-89H,17,22,25,30-34H2,1-16H3,(H16-,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,90,91,92,93,94,95,96,97,98,99,100,101,102)/p+1/b50-18-/t40?,41-,42+,46-,47-,48+,49+,51-,52-,53-,54+,55-,56-,57?,58+/m0/s1

InChIKey

AQUBSHDWNYKGSZ-RWTMQYTJSA-O

Compound name

2-[3-[(2R,4Z,7S,10R,13S,16S,22S,25S,28R,31S,34S,37R)-37-benzyl-22-butan-2-yl-4-ethylidene-19-[(1R)-1-hydroxyethyl]-25-[(1S)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-13-(2-methylsulfanylethyl)-3,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-2,16,28,31,34-penta(propan-2-yl)-1,6,9,12,15,18,21,24,27,30,33,36-dodecaza-3-azoniacyclooctatriacont-7-yl]propyl]guanidine

Related CIDs

• CID 6475930