4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid

C121H120N24O20S12+2 — CID 161247925

About 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid

4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid (PubChem CID 161247925) has the molecular formula C121H120N24O20S12+2 and a molecular weight of 2615.24 g/mol. Its IUPAC name is 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid
• PubChem CID: 161247925
• Molecular Formula: C121H120N24O20S12+2
• Molecular Weight: 2615.24 g/mol
• Exact Mass: 2612.57
• IUPAC Name: 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-[n+]4cc(CCCC(=O)O)cc(CC(=O)O)c4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-[n+]4cc(CCCC(=O)O)ccc4CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C
• InChI: InChI=1S/C61H60N12O10S6.C60H58N12O10S6/c1-30(2)37-21-43(74)51-32(4)88-60(71-51)39(22-46(75)62-5)65-54(81)41-27-84-56(67-41)36-18-19-38(58-69-45(29-87-58)73-24-33(11-10-14-48(77)78)15-16-35(73)17-20-49(79)80)64-52(36)40-26-85-59(66-40)42-28-86-61(68-42)50(31(3)34-12-8-7-9-13-34)70-47(76)23-63-55(82)53-44(25-83-6)89-57(37)72-53;1-29(2)36-19-42(73)50-31(4)87-59(70-50)38(20-45(74)61-5)64-53(80)40-26-83-55(66-40)35-15-16-37(57-68-44(28-86-57)72-22-32(11-10-14-47(76)77)17-33(23-72)18-48(78)79)63-51(35)39-25-84-58(65-39)41-27-85-60(67-41)49(30(3)34-12-8-7-9-13-34)69-46(75)21-62-54(81)52-43(24-82-6)88-56(36)71-52/h7-9,12-13,15-16,18-19,24,26-31,37,39,50H,10-11,14,17,20-23,25H2,1-6H3,(H5-,62,63,65,70,75,76,77,78,79,80,81,82);7-9,12-13,15-17,22-23,25-30,36,38,49H,10-11,14,18-21,24H2,1-6H3,(H5-,61,62,64,69,74,75,76,77,78,79,80,81)/p+2/t31-,37?,39-,50-;30-,36?,38-,49-/m00/s1
• InChIKey: CUFPFXKHAQIYDS-KPZSYYFGSA-P
• XLogP: 19.55
• TPSA: 622.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2615.24
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid?

The IUPAC name of 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid (CID 161247925) is 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid.

What is the SMILES notation for 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid?

The canonical SMILES for 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-[n+]4cc(CCCC(=O)O)cc(CC(=O)O)c4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-[n+]4cc(CCCC(=O)O)ccc4CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.

What is the InChIKey of 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid?

The InChIKey is CUFPFXKHAQIYDS-KPZSYYFGSA-P. The full InChI is InChI=1S/C61H60N12O10S6.C60H58N12O10S6/c1-30(2)37-21-43(74)51-32(4)88-60(71-51)39(22-46(75)62-5)65-54(81)41-27-84-56(67-41)36-18-19-38(58-69-45(29-87-58)73-24-33(11-10-14-48(77)78)15-16-35(73)17-20-49(79)80)64-52(36)40-26-85-59(66-40)42-28-86-61(68-42)50(31(3)34-12-8-7-9-13-34)70-47(76)23-63-55(82)53-44(25-83-6)89-57(37)72-53;1-29(2)36-19-42(73)50-31(4)87-59(70-50)38(20-45(74)61-5)64-53(80)40-26-83-55(66-40)35-15-16-37(57-68-44(28-86-57)72-22-32(11-10-14-47(76)77)17-33(23-72)18-48(78)79)63-51(35)39-25-84-58(65-39)41-27-85-60(67-41)49(30(3)34-12-8-7-9-13-34)69-46(75)21-62-54(81)52-43(24-82-6)88-56(36)71-52/h7-9,12-13,15-16,18-19,24,26-31,37,39,50H,10-11,14,17,20-23,25H2,1-6H3,(H5-,62,63,65,70,75,76,77,78,79,80,81,82);7-9,12-13,15-17,22-23,25-30,36,38,49H,10-11,14,18-21,24H2,1-6H3,(H5-,61,62,64,69,74,75,76,77,78,79,80,81)/p+2/t31-,37?,39-,50-;30-,36?,38-,49-/m00/s1.

What are the key properties of 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid?

4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid has a molecular weight of 2615.24 g/mol, XLogP of 19.55, 31 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-carboxyethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid;4-[5-(carboxymethyl)-1-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]pyridin-1-ium-3-yl]butanoic acid is sourced from PubChem (CID 161247925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).