(5-{2-[3-(2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzamido)-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0?,¹³]heptacosan-6-yl]-1,2-dihydroxyethyl}-2-hydroxyphenyl)oxidanesulfonic acid
AlkaPlorer ID: AK027861
Synonym: None
IUPAC Name: [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Structure
SMILES: CCCCCOC1=CC=C(C2=CC(C3=CC=C(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)N=C(O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(=N)O)N=C(O)[C@H]([C@H](O)[C@@H](O)C5=CC=C(O)C(OS(=O)(=O)O)=C5)N=C(O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)N=C4O)C=C3)=NO2)C=C1
InChI: InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
Source
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Properties Information
Molecule Weight: 1270.2910000000006
TPSA？: 525.0900000000001
MolLogP？: 0.5091700000000083
Number of H-Donors: 17
Number of H-Acceptors: 23
RingCount: 7