2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese

C151H246Mn4N32O63S5 — CID 160980392

IUPAC2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese
SMILESC=C(C)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)NCCC(C(=O)O)N2CCN(C)CCN(C(CCNC(=O)[C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C(=O)O)Cc3cccc(n3)C2)C[C@@H]1O.CC1O[C@H](COC(=O)NCCC(C(=O)O)N2CCN(CCCNC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)CCN(C(CCNC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)O)Cc3cccc(n3)C2)[C@@H](O)[C@H](O)[C@H]1O.CC[C@@H](O)CNC(=S)NCCC(C(=O)O)N1CCN(C)CCN(C(CCNC(=S)NC[C@H](O)CO)C(=O)O)Cc2cccc(n2)C1.C[C@@H](CSC(=O)NCCC(C(=O)O)N1CCN(CCCNC(=O)SC[C@H](N)C(=O)O)CCN(C(CCNC(=O)SCC(N)C(=O)O)C(=O)O)Cc2cccc(n2)C1)C(=O)O.[Mn].[Mn].[Mn].[Mn]
InChIInChI=1S/C44H71N7O24.C43H70N8O19.C35H55N9O13S3.C29H50N8O7S2.4Mn/c1-21-29(52)33(56)30(53)26(73-21)18-70-43(68)46-9-6-24(38(61)62)50-14-12-49(11-3-8-45-42(67)71-19-27-31(54)34(57)36(59)40(65)74-27)13-15-51(17-23-5-2-4-22(16-50)48-23)25(39(63)64)7-10-47-44(69)72-20-28-32(55)35(58)37(60)41(66)75-28;1-22(2)46-32-28(55)16-42(67,69-36(32)34(59)30(57)20-52)40(65)44-10-8-26(38(61)62)50-14-12-49(4)13-15-51(19-25-7-5-6-24(18-50)48-25)27(39(63)64)9-11-45-41(66)43(68)17-29(56)33(47-23(3)54)37(70-43)35(60)31(58)21-53;1-21(28(45)46)18-58-34(56)39-9-6-26(31(51)52)43-14-12-42(11-3-8-38-33(55)59-19-24(36)29(47)48)13-15-44(17-23-5-2-4-22(16-43)41-23)27(32(53)54)7-10-40-35(57)60-20-25(37)30(49)50;1-3-22(39)15-32-28(45)30-9-7-24(26(41)42)36-13-11-35(2)12-14-37(18-21-6-4-5-20(17-36)34-21)25(27(43)44)8-10-31-29(46)33-16-23(40)19-38;;;;/h2,4-5,21,24-37,40-41,52-60,65-66H,3,6-20H2,1H3,(H,45,67)(H,46,68)(H,47,69)(H,61,62)(H,63,64);5-7,26-37,46,52-53,55-60,67-68H,1,8-21H2,2-4H3,(H,44,65)(H,45,66)(H,47,54)(H,61,62)(H,63,64);2,4-5,21,24-27H,3,6-20,36-37H2,1H3,(H,38,55)(H,39,56)(H,40,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);4-6,22-25,38-40H,3,7-19H2,1-2H3,(H,41,42)(H,43,44)(H2,30,32,45)(H2,31,33,46);;;;/t21?,24?,25?,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,40?,41?;26?,27?,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,42-,43-;21-,24-,25?,26?,27?;22-,23+,24?,25?;;;;/m1001..../s1
InChIKeyITJDXYYSPOSAJT-XQPHXEIGSA-N
MW3897.88 g/mol
LogP-16.31
Rot. Bonds80

About 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese

2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese (PubChem CID 160980392) has the molecular formula C151H246Mn4N32O63S5 and a molecular weight of 3897.88 g/mol. Its IUPAC name is 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese.

Molecular Properties

Compound Name2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese
PubChem CID160980392
Molecular FormulaC151H246Mn4N32O63S5
Molecular Weight3897.88 g/mol
Exact Mass3895.32
IUPAC Name2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese
SMILESC=C(C)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)NCCC(C(=O)O)N2CCN(C)CCN(C(CCNC(=O)[C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C(=O)O)Cc3cccc(n3)C2)C[C@@H]1O.CC1O[C@H](COC(=O)NCCC(C(=O)O)N2CCN(CCCNC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)CCN(C(CCNC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)O)Cc3cccc(n3)C2)[C@@H](O)[C@H](O)[C@H]1O.CC[C@@H](O)CNC(=S)NCCC(C(=O)O)N1CCN(C)CCN(C(CCNC(=S)NC[C@H](O)CO)C(=O)O)Cc2cccc(n2)C1.C[C@@H](CSC(=O)NCCC(C(=O)O)N1CCN(CCCNC(=O)SC[C@H](N)C(=O)O)CCN(C(CCNC(=O)SCC(N)C(=O)O)C(=O)O)Cc2cccc(n2)C1)C(=O)O.[Mn].[Mn].[Mn].[Mn]
InChIInChI=1S/C44H71N7O24.C43H70N8O19.C35H55N9O13S3.C29H50N8O7S2.4Mn/c1-21-29(52)33(56)30(53)26(73-21)18-70-43(68)46-9-6-24(38(61)62)50-14-12-49(11-3-8-45-42(67)71-19-27-31(54)34(57)36(59)40(65)74-27)13-15-51(17-23-5-2-4-22(16-50)48-23)25(39(63)64)7-10-47-44(69)72-20-28-32(55)35(58)37(60)41(66)75-28;1-22(2)46-32-28(55)16-42(67,69-36(32)34(59)30(57)20-52)40(65)44-10-8-26(38(61)62)50-14-12-49(4)13-15-51(19-25-7-5-6-24(18-50)48-25)27(39(63)64)9-11-45-41(66)43(68)17-29(56)33(47-23(3)54)37(70-43)35(60)31(58)21-53;1-21(28(45)46)18-58-34(56)39-9-6-26(31(51)52)43-14-12-42(11-3-8-38-33(55)59-19-24(36)29(47)48)13-15-44(17-23-5-2-4-22(16-43)41-23)27(32(53)54)7-10-40-35(57)60-20-25(37)30(49)50;1-3-22(39)15-32-28(45)30-9-7-24(26(41)42)36-13-11-35(2)12-14-37(18-21-6-4-5-20(17-36)34-21)25(27(43)44)8-10-31-29(46)33-16-23(40)19-38;;;;/h2,4-5,21,24-37,40-41,52-60,65-66H,3,6-20H2,1H3,(H,45,67)(H,46,68)(H,47,69)(H,61,62)(H,63,64);5-7,26-37,46,52-53,55-60,67-68H,1,8-21H2,2-4H3,(H,44,65)(H,45,66)(H,47,54)(H,61,62)(H,63,64);2,4-5,21,24-27H,3,6-20,36-37H2,1H3,(H,38,55)(H,39,56)(H,40,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);4-6,22-25,38-40H,3,7-19H2,1-2H3,(H,41,42)(H,43,44)(H2,30,32,45)(H2,31,33,46);;;;/t21?,24?,25?,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,40?,41?;26?,27?,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,42-,43-;21-,24-,25?,26?,27?;22-,23+,24?,25?;;;;/m1001..../s1
InChIKeyITJDXYYSPOSAJT-XQPHXEIGSA-N
XLogP-16.31
TPSA1434.19 Ų
H-Bond Donors51
H-Bond Acceptors76
Rotatable Bonds80
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003897.88
LogP ≤ 5-16.31
H-Bond Donors ≤ 551
H-Bond Acceptors ≤ 1076

Analyze 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese with MolForge

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Related Compounds

[(2S,3R,4S,5S,6S)-2-acetyloxy-4,5-dimethyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid;manganese
CID 160559940
2-[9-[1-carboxy-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]propyl]-6-[3-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]cyclohexyl]methoxycarbothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxycarbothioylamino]butanoic acid
CID 153454691
2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese
CID 153454678
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162068376
(4S,5R,6R)-5-(hexadecanoylamino)-2,4-dihydroxy-N-(3-morpholin-4-ylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 139683627
methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118546362
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 5065953
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 176512738
(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102043831
(2R,4S,5R,6S)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102601481
(2S,4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 154575093
5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
CID 156672930

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese?
The IUPAC name of 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese (CID 160980392) is 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese.
What is the SMILES notation for 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese?
The canonical SMILES for 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese is C=C(C)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)NCCC(C(=O)O)N2CCN(C)CCN(C(CCNC(=O)[C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C(=O)O)Cc3cccc(n3)C2)C[C@@H]1O.CC1O[C@H](COC(=O)NCCC(C(=O)O)N2CCN(CCCNC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)CCN(C(CCNC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)O)Cc3cccc(n3)C2)[C@@H](O)[C@H](O)[C@H]1O.CC[C@@H](O)CNC(=S)NCCC(C(=O)O)N1CCN(C)CCN(C(CCNC(=S)NC[C@H](O)CO)C(=O)O)Cc2cccc(n2)C1.C[C@@H](CSC(=O)NCCC(C(=O)O)N1CCN(CCCNC(=O)SC[C@H](N)C(=O)O)CCN(C(CCNC(=O)SCC(N)C(=O)O)C(=O)O)Cc2cccc(n2)C1)C(=O)O.[Mn].[Mn].[Mn].[Mn].
What is the InChIKey of 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese?
The InChIKey is ITJDXYYSPOSAJT-XQPHXEIGSA-N. The full InChI is InChI=1S/C44H71N7O24.C43H70N8O19.C35H55N9O13S3.C29H50N8O7S2.4Mn/c1-21-29(52)33(56)30(53)26(73-21)18-70-43(68)46-9-6-24(38(61)62)50-14-12-49(11-3-8-45-42(67)71-19-27-31(54)34(57)36(59)40(65)74-27)13-15-51(17-23-5-2-4-22(16-50)48-23)25(39(63)64)7-10-47-44(69)72-20-28-32(55)35(58)37(60)41(66)75-28;1-22(2)46-32-28(55)16-42(67,69-36(32)34(59)30(57)20-52)40(65)44-10-8-26(38(61)62)50-14-12-49(4)13-15-51(19-25-7-5-6-24(18-50)48-25)27(39(63)64)9-11-45-41(66)43(68)17-29(56)33(47-23(3)54)37(70-43)35(60)31(58)21-53;1-21(28(45)46)18-58-34(56)39-9-6-26(31(51)52)43-14-12-42(11-3-8-38-33(55)59-19-24(36)29(47)48)13-15-44(17-23-5-2-4-22(16-43)41-23)27(32(53)54)7-10-40-35(57)60-20-25(37)30(49)50;1-3-22(39)15-32-28(45)30-9-7-24(26(41)42)36-13-11-35(2)12-14-37(18-21-6-4-5-20(17-36)34-21)25(27(43)44)8-10-31-29(46)33-16-23(40)19-38;;;;/h2,4-5,21,24-37,40-41,52-60,65-66H,3,6-20H2,1H3,(H,45,67)(H,46,68)(H,47,69)(H,61,62)(H,63,64);5-7,26-37,46,52-53,55-60,67-68H,1,8-21H2,2-4H3,(H,44,65)(H,45,66)(H,47,54)(H,61,62)(H,63,64);2,4-5,21,24-27H,3,6-20,36-37H2,1H3,(H,38,55)(H,39,56)(H,40,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);4-6,22-25,38-40H,3,7-19H2,1-2H3,(H,41,42)(H,43,44)(H2,30,32,45)(H2,31,33,46);;;;/t21?,24?,25?,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,40?,41?;26?,27?,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,42-,43-;21-,24-,25?,26?,27?;22-,23+,24?,25?;;;;/m1001..../s1.
What are the key properties of 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese?
2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese has a molecular weight of 3897.88 g/mol, XLogP of -16.31, 80 rotatable bonds, 51 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-[[(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,4S,5R,6R)-2,4-dihydroxy-5-(prop-1-en-2-ylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carbonyl]amino]butanoic acid;2-[9-[3-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-carboxypropyl]sulfanylcarbonylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2S)-2,3-dihydroxypropyl]carbamothioylamino]propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R)-2-hydroxybutyl]carbamothioylamino]butanoic acid;2-[9-[1-carboxy-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-6-[3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxycarbonylamino]butanoic acid;manganese is sourced from PubChem (CID 160980392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).