magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

C121H150MgN16O19+2 — CID 162291523

IUPACmagnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
SMILESCCC[C@@H]1c2[nH+]c(cc3[n-]c(cc4[nH+]c(cc5[n-]c6c(c5C)C(=O)[C@H](C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C.CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCCCNC(=O)OC(C)(C)C)c(C(=O)NCCCNC(=O)OC(C)(C)C)c3C.CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)O.[Mg+2]
InChIInChI=1S/C51H72N8O9.C35H38N4O6.C35H39N4O4.Mg/c1-14-32-27(2)35-26-40-43(31(6)60)29(4)37(57-40)24-36-28(3)33(17-18-41(61)52-19-15-21-54-48(64)67-50(7,8)9)45(58-36)34(23-42(62)66-13)46-44(30(5)38(59-46)25-39(32)56-35)47(63)53-20-16-22-55-49(65)68-51(10,11)12;1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8;/h24-28,32-33,57,59H,14-23H2,1-13H3,(H,52,61)(H,53,63)(H,54,64)(H,55,65);11-15,19-20,31,37,39H,8-10H2,1-7H3,(H,41,42);12-16,20-21,31H,9-11H2,1-8H3,(H-,36,37,38,39,40,41);/q;;-1;+2/p+1/b35-26-,36-24-,37-24-,38-25-,39-25-,40-26-,45-34-,46-34-;21-13-,22-11-,23-11-,24-12-,25-12-,26-13-,32-30-;;/t27-,28+,32-,33+;14-,15+,19-,20+,31-;15-,16+,20-,21+,31-;/m111./s1
InChIKeyAMELTCYLNPHYBY-BJGVXBBISA-O
MW2156.93 g/mol
LogP20.41
Rot. Bonds27

About magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (PubChem CID 162291523) has the molecular formula C121H150MgN16O19+2 and a molecular weight of 2156.93 g/mol. Its IUPAC name is magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

Compound Namemagnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
PubChem CID162291523
Molecular FormulaC121H150MgN16O19+2
Molecular Weight2156.93 g/mol
Exact Mass2155.11
IUPAC Namemagnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
SMILESCCC[C@@H]1c2[nH+]c(cc3[n-]c(cc4[nH+]c(cc5[n-]c6c(c5C)C(=O)[C@H](C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C.CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCCCNC(=O)OC(C)(C)C)c(C(=O)NCCCNC(=O)OC(C)(C)C)c3C.CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)O.[Mg+2]
InChIInChI=1S/C51H72N8O9.C35H38N4O6.C35H39N4O4.Mg/c1-14-32-27(2)35-26-40-43(31(6)60)29(4)37(57-40)24-36-28(3)33(17-18-41(61)52-19-15-21-54-48(64)67-50(7,8)9)45(58-36)34(23-42(62)66-13)46-44(30(5)38(59-46)25-39(32)56-35)47(63)53-20-16-22-55-49(65)68-51(10,11)12;1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8;/h24-28,32-33,57,59H,14-23H2,1-13H3,(H,52,61)(H,53,63)(H,54,64)(H,55,65);11-15,19-20,31,37,39H,8-10H2,1-7H3,(H,41,42);12-16,20-21,31H,9-11H2,1-8H3,(H-,36,37,38,39,40,41);/q;;-1;+2/p+1/b35-26-,36-24-,37-24-,38-25-,39-25-,40-26-,45-34-,46-34-;21-13-,22-11-,23-11-,24-12-,25-12-,26-13-,32-30-;;/t27-,28+,32-,33+;14-,15+,19-,20+,31-;15-,16+,20-,21+,31-;/m111./s1
InChIKeyAMELTCYLNPHYBY-BJGVXBBISA-O
XLogP20.41
TPSA507.61 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.93
LogP ≤ 520.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl)propanoic acid
CID 20872916
(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid
CID 129154089
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-3-oxopropyl]-7-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11564278
3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-18-methoxycarbonyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid
CID 101405982
(4-tert-butylphenyl)methyl 16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 11343463
methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 143152250
methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(dimethylamino)ethylcarbamoyl]-12-ethyl-3-[3-(3-hydroxypropylamino)-3-oxopropyl]-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688263
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688269
[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium
CID 126702810
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11665185
magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 10169754
propyl (7R,8R,17S,18S)-12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-(3-oxo-3-propoxypropyl)-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylate
CID 11563892

Frequently Asked Questions

What is the IUPAC name of magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The IUPAC name of magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (CID 162291523) is magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.
What is the SMILES notation for magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The canonical SMILES for magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is CCC[C@@H]1c2[nH+]c(cc3[n-]c(cc4[nH+]c(cc5[n-]c6c(c5C)C(=O)[C@H](C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C.CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCCCNC(=O)OC(C)(C)C)c(C(=O)NCCCNC(=O)OC(C)(C)C)c3C.CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)O.[Mg+2].
What is the InChIKey of magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The InChIKey is AMELTCYLNPHYBY-BJGVXBBISA-O. The full InChI is InChI=1S/C51H72N8O9.C35H38N4O6.C35H39N4O4.Mg/c1-14-32-27(2)35-26-40-43(31(6)60)29(4)37(57-40)24-36-28(3)33(17-18-41(61)52-19-15-21-54-48(64)67-50(7,8)9)45(58-36)34(23-42(62)66-13)46-44(30(5)38(59-46)25-39(32)56-35)47(63)53-20-16-22-55-49(65)68-51(10,11)12;1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8;/h24-28,32-33,57,59H,14-23H2,1-13H3,(H,52,61)(H,53,63)(H,54,64)(H,55,65);11-15,19-20,31,37,39H,8-10H2,1-7H3,(H,41,42);12-16,20-21,31H,9-11H2,1-8H3,(H-,36,37,38,39,40,41);/q;;-1;+2/p+1/b35-26-,36-24-,37-24-,38-25-,39-25-,40-26-,45-34-,46-34-;21-13-,22-11-,23-11-,24-12-,25-12-,26-13-,32-30-;;/t27-,28+,32-,33+;14-,15+,19-,20+,31-;15-,16+,20-,21+,31-;/m111./s1.
What are the key properties of magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate has a molecular weight of 2156.93 g/mol, XLogP of 20.41, 27 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid;methyl 2-[(2S,3S,12R,13R)-17-acetyl-12-ethyl-2,8,13,18-tetramethyl-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate;methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-propyl-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 162291523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).