N-(1,4,7,13,16,22-hexaaza-3,15-bis(hydroxyethyl)-6-(1,2-dihydroxy-2-(4-(phosphonooxy)phenyl)ethyl)-11,20,21,25-tetrahydroxy-26-methyl-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl)(4-(4-(4-pentyloxyphenyl)phenyl)phenyl)formamide, sodium salt

Structural Information

Molecular Formula

C₅₈H₇₄N₇O₂₀P

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)OP(=O)(O)O)O)O)[C@@H](C)O)C)O)O)O

InChI

InChI=1S/C58H74N7O20P/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85-86(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83)/t29-,30+,31+,38+,41?,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

InChIKey

ZBUNLUHCHBCMOF-YMIZGSQQSA-N

Compound name

[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] dihydrogen phosphate

Related CIDs

• CID 23722762