[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol

C122H198Cl2N12O38 — CID 161097504

IUPAC[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@H](OC(=O)NCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@H](OC(=O)n3ccnc3)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CO.NCCOCCOCCNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl
InChIInChI=1S/C58H94ClN5O18.C44H76N4O14.C19H24ClN3O5.CH4O/c1-15-44-58(10,73)49(67)35(6)63(13)29-31(2)27-56(8,72)50(81-54-47(66)43(62(11)12)24-32(3)77-54)33(4)48(34(5)53(70)79-44)80-45-28-57(9,74-14)51(36(7)78-45)82-55(71)61-19-21-76-23-22-75-20-18-60-41-25-38-42(26-40(41)59)64(37-16-17-37)30-39(46(38)65)52(68)69;1-16-32-44(11,54)36(50)28(6)47(14)22-24(2)20-42(9,53)37(61-40-35(58-30(8)49)31(46(12)13)19-25(3)56-40)26(4)34(27(5)39(51)59-32)60-33-21-43(10,55-15)38(29(7)57-33)62-41(52)48-18-17-45-23-48;20-15-10-17-13(9-16(15)22-4-6-28-8-7-27-5-3-21)18(24)14(19(25)26)11-23(17)12-1-2-12;1-2/h25-26,30-37,43-45,47-51,54,60,66-67,72-73H,15-24,27-29H2,1-14H3,(H,61,71)(H,68,69);17-18,23-29,31-38,40,50,53-54H,16,19-22H2,1-15H3;9-12,22H,1-8,21H2,(H,25,26);2H,1H3/t31-,32-,33+,34-,35-,36-,43?,44-,45?,47-,48+,49-,50-,51-,54+,56-,57-,58-;24-,25-,26+,27-,28-,29-,31?,32-,33?,34+,35-,36-,37-,38-,40+,42-,43-,44-;;/m11../s1
InChIKeyUHZGCAVFFHDNHL-KLCAVVQJSA-N
MW2511.88 g/mol
LogP9.84
Rot. Bonds40

About [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol

[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol (PubChem CID 161097504) has the molecular formula C122H198Cl2N12O38 and a molecular weight of 2511.88 g/mol. Its IUPAC name is [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol.

Molecular Properties

Compound Name[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol
PubChem CID161097504
Molecular FormulaC122H198Cl2N12O38
Molecular Weight2511.88 g/mol
Exact Mass2509.33
IUPAC Name[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@H](OC(=O)NCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@H](OC(=O)n3ccnc3)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CO.NCCOCCOCCNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl
InChIInChI=1S/C58H94ClN5O18.C44H76N4O14.C19H24ClN3O5.CH4O/c1-15-44-58(10,73)49(67)35(6)63(13)29-31(2)27-56(8,72)50(81-54-47(66)43(62(11)12)24-32(3)77-54)33(4)48(34(5)53(70)79-44)80-45-28-57(9,74-14)51(36(7)78-45)82-55(71)61-19-21-76-23-22-75-20-18-60-41-25-38-42(26-40(41)59)64(37-16-17-37)30-39(46(38)65)52(68)69;1-16-32-44(11,54)36(50)28(6)47(14)22-24(2)20-42(9,53)37(61-40-35(58-30(8)49)31(46(12)13)19-25(3)56-40)26(4)34(27(5)39(51)59-32)60-33-21-43(10,55-15)38(29(7)57-33)62-41(52)48-18-17-45-23-48;20-15-10-17-13(9-16(15)22-4-6-28-8-7-27-5-3-21)18(24)14(19(25)26)11-23(17)12-1-2-12;1-2/h25-26,30-37,43-45,47-51,54,60,66-67,72-73H,15-24,27-29H2,1-14H3,(H,61,71)(H,68,69);17-18,23-29,31-38,40,50,53-54H,16,19-22H2,1-15H3;9-12,22H,1-8,21H2,(H,25,26);2H,1H3/t31-,32-,33+,34-,35-,36-,43?,44-,45?,47-,48+,49-,50-,51-,54+,56-,57-,58-;24-,25-,26+,27-,28-,29-,31?,32-,33?,34+,35-,36-,37-,38-,40+,42-,43-,44-;;/m11../s1
InChIKeyUHZGCAVFFHDNHL-KLCAVVQJSA-N
XLogP9.84
TPSA634.05 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds40
Heavy Atoms174
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002511.88
LogP ≤ 59.84
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol?
The IUPAC name of [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol (CID 161097504) is [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol.
What is the SMILES notation for [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol?
The canonical SMILES for [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@H](OC(=O)NCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@H](OC(=O)n3ccnc3)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.CO.NCCOCCOCCNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.
What is the InChIKey of [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol?
The InChIKey is UHZGCAVFFHDNHL-KLCAVVQJSA-N. The full InChI is InChI=1S/C58H94ClN5O18.C44H76N4O14.C19H24ClN3O5.CH4O/c1-15-44-58(10,73)49(67)35(6)63(13)29-31(2)27-56(8,72)50(81-54-47(66)43(62(11)12)24-32(3)77-54)33(4)48(34(5)53(70)79-44)80-45-28-57(9,74-14)51(36(7)78-45)82-55(71)61-19-21-76-23-22-75-20-18-60-41-25-38-42(26-40(41)59)64(37-16-17-37)30-39(46(38)65)52(68)69;1-16-32-44(11,54)36(50)28(6)47(14)22-24(2)20-42(9,53)37(61-40-35(58-30(8)49)31(46(12)13)19-25(3)56-40)26(4)34(27(5)39(51)59-32)60-33-21-43(10,55-15)38(29(7)57-33)62-41(52)48-18-17-45-23-48;20-15-10-17-13(9-16(15)22-4-6-28-8-7-27-5-3-21)18(24)14(19(25)26)11-23(17)12-1-2-12;1-2/h25-26,30-37,43-45,47-51,54,60,66-67,72-73H,15-24,27-29H2,1-14H3,(H,61,71)(H,68,69);17-18,23-29,31-38,40,50,53-54H,16,19-22H2,1-15H3;9-12,22H,1-8,21H2,(H,25,26);2H,1H3/t31-,32-,33+,34-,35-,36-,43?,44-,45?,47-,48+,49-,50-,51-,54+,56-,57-,58-;24-,25-,26+,27-,28-,29-,31?,32-,33?,34+,35-,36-,37-,38-,40+,42-,43-,44-;;/m11../s1.
What are the key properties of [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol?
[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol has a molecular weight of 2511.88 g/mol, XLogP of 9.84, 40 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] imidazole-1-carboxylate;6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-[2-[2-[[(2R,3R,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid;methanol is sourced from PubChem (CID 161097504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).