(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4,6-bis(azanyl)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol; 4-azanyl-N-[1-[[4-azanyl-1-oxidanylidene-1-[[6,9,18-tris(2-azanylethyl)-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxidanyl-1-oxidan

Systemtic Name: (2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4,6-bis(azanyl)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol; 4-azanyl-N-[1-[[4-azanyl-1-oxidanylidene-1-[[6,9,18-tris(2-azanylethyl)-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxidanyl-1-oxidan Openeye Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol; 4-amino-N-[1-[[3-amino-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-3-hydroxy-propyl]-2-formamido-butanamide; (3S,7S)- CAS Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-4-[[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-2-oxanyl]oxy]-3-hydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol; 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide; (3S,7S)- IUPAC Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol; 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide; (3S,7S)-7-[[[(3R,4S, Traditional Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol; 4-amino-N-[1-[[3-amino-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaketo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-3-hydroxy-propyl]-2-formamido-butyramide; (3S,7S)-7-[[[ Formula: C110H199N31O40S3 MolecularWeight: 2692.13576

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=NC(CS1)C(=O)CCNC(C(C)CC)C(=O)CCC(=O)C(C(C)CC)NCNC(CC2=CN=CN2)C(=O)CC(=O)C(CC(=O)N)NCC)N.CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(CCN)NC=O)CCO)CCN)CCN.C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O

Isomeric SMILES

CC[C@@H](C)[C@@H](C(=O)CCC(=O)[C@H]([C@H](C)CC)NCN[C@@H](CC1=CN=CN1)C(=O)CC(=O)[C@H](CC(=O)N)NCC)NCCC(=O)C2CSC(=N2)C(C(C)CC)N.CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(CCN)NC=O)CCO)CCN)CCN.C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O

InChI

InChI=1S/C48H82N16O13.C39H67N9O6S.C23H46N6O13.2H2O4S/c1-27(2)24-37-47(76)59-32(11-19-52)41(70)56-31(10-18-51)43(72)61-35(14-22-65)39(68)54-21-13-34(45(74)57-33(12-20-53)44(73)64-38(48(77)63-37)25-28-6-4-3-5-7-28)60-42(71)30(9-17-50)58-46(75)36(15-23-66)62-40(69)29(8-16-49)55-26-67;1-8-23(5)36(41)39-48-29(20-55-39)30(49)14-15-44-37(24(6)9-2)31(50)12-13-32(51)38(25(7)10-3)47-22-46-27(16-26-19-42-21-45-26)33(52)18-34(53)28(43-11-4)17-35(40)54;24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;2*1-5(2,3)4/h3-7,26-27,29-38,65-66H,8-25,49-53H2,1-2H3,(H,54,68)(H,55,67)(H,56,70)(H,57,74)(H,58,75)(H,59,76)(H,60,71)(H,61,72)(H,62,69)(H,63,77)(H,64,73);19,21,23-25,27-29,36-38,43-44,46-47H,8-18,20,22,41H2,1-7H3,(H2,40,54)(H,42,45);5-23,30-36H,1-4,24-29H2;2*(H2,1,2,3,4)/t;23?,24-,25-,27+,28+,29?,36?,37+,38+;5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+;;/m.11../s1