(3S,6S,9S,12R,17R,20S)-12-azanyl-3-(2-azanyl-2-oxidanylidene-ethyl)-6-[[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R)-3,5-bis(oxidanyl)-4-[(2R,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-9-(2-carboxyethyl)-2,5,8,11,19-pentakis(oxidanylidene)-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylic acid

Systemtic Name: (3S,6S,9S,12R,17R,20S)-12-azanyl-3-(2-azanyl-2-oxidanylidene-ethyl)-6-[[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R)-3,5-bis(oxidanyl)-4-[(2R,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-9-(2-carboxyethyl)-2,5,8,11,19-pentakis(oxidanylidene)-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylic acid Openeye Name: (3S,6S,9S,12R,17R,20S)-12-amino-3-(2-amino-2-oxo-ethyl)-9-(2-carboxyethyl)-6-[[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,5,8,11,19-pentaoxo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylic acid CAS Name: (3S,6S,9S,12R,17R,20S)-12-amino-3-(2-amino-2-oxoethyl)-9-(2-carboxyethyl)-6-[[(2R,3R,4S,5R,6R)-4-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2,5,8,11,19-pentaoxo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylic acid IUPAC Name: (3S,6S,9S,12R,17R,20S)-12-amino-3-(2-amino-2-oxoethyl)-9-(2-carboxyethyl)-6-[[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,8,11,19-pentaoxo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylic acid Traditional Name: (3S,6S,9S,12R,17R,20S)-12-amino-3-(2-amino-2-keto-ethyl)-9-(2-carboxyethyl)-6-[[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2,5,8,11,19-pentaketo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carboxylic acid Formula: C39H61N7O24S2 MolecularWeight: 1076.06414

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC(=O)N)COC3C(C(C(C(O3)CO)O)OC4C(C(C(CO4)O)OC5C(C(C(CO5)O)O)O)O)O)CCC(=O)O)N)C(=O)O

Isomeric SMILES

C1C[C@H]2C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC(=O)N)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)CCC(=O)O)N)C(=O)O

InChI

InChI=1S/C39H61N7O24S2/c40-13-11-71-72-12-17(36(63)64)45-34(61)18-2-1-5-46(18)35(62)15(6-22(41)50)43-33(60)16(44-32(59)14(42-31(13)58)3-4-23(51)52)8-65-38-28(57)30(25(54)21(7-47)68-38)70-39-27(56)29(20(49)10-67-39)69-37-26(55)24(53)19(48)9-66-37/h13-21,24-30,37-39,47-49,53-57H,1-12,40H2,(H2,41,50)(H,42,58)(H,43,60)(H,44,59)(H,45,61)(H,51,52)(H,63,64)/t13-,14-,15-,16-,17-,18-,19+,20+,21+,24-,25+,26+,27+,28+,29-,30-,37+,38+,39+/m0/s1