(3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide

C156H187Br8N18O50S+ — CID 157452212

About (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide

(3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide (PubChem CID 157452212) has the molecular formula C156H187Br8N18O50S+ and a molecular weight of 3785.59 g/mol. Its IUPAC name is (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide.

Molecular Properties

• Compound Name: (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide
• PubChem CID: 157452212
• Molecular Formula: C156H187Br8N18O50S+
• Molecular Weight: 3785.59 g/mol
• Exact Mass: 3775.58
• IUPAC Name: (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide
• SMILES: CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)NCCCCC(NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c32)C(=O)O)c2ccccc21.CN[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)NC(CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21)C(=O)O.O=S(=O)=O
• InChI: InChI=1S/C81H99Br4N9O22.C41H47N5O12.C34H40Br4N4O13.O3S/c1-7-93-56-30-29-45(3)34-50(56)80(4,5)60(93)25-13-12-14-26-61-81(6,49-22-16-17-24-55(49)94(61)8-2)31-21-28-62(98)86-32-19-18-23-51(79(115)116)89-76(112)46(38-64(100)101)36-58(96)53(42-68(108)109)91-78(114)48(40-66(104)105)37-59(97)54(43-69(110)111)90-77(113)47(39-65(102)103)35-57(95)52(41-67(106)107)88-63(99)27-15-10-9-11-20-33-92-44-87-74-72(84)70(82)71(83)73(85)75(74)92;1-42-31(21-36(50)51)32(47)17-23(18-35(48)49)38(53)44-30(39(54)55)8-6-7-15-43-37(52)22-9-12-27-26(16-22)40(56)58-41(27)28-13-10-24(45(2)3)19-33(28)57-34-20-25(46(4)5)11-14-29(34)41;1-16(43)17(11-24(47)48)9-21(44)20(14-27(53)54)41-34(55)18(12-25(49)50)10-22(45)19(13-26(51)52)40-23(46)7-5-3-2-4-6-8-42-15-39-32-30(37)28(35)29(36)31(38)33(32)42;1-4(2)3/h12-14,16-17,22,24-26,29-30,34,44,46-48,51-54H,7-11,15,18-21,23,27-28,31-33,35-43H2,1-6H3,(H11-,86,88,89,90,91,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116);9-14,16,19-20,23,30-31,42H,6-8,15,17-18,21H2,1-5H3,(H,43,52)(H,44,53)(H,48,49)(H,50,51)(H,54,55);15,17-20H,2-14H2,1H3,(H,40,46)(H,41,55)(H,47,48)(H,49,50)(H,51,52)(H,53,54);/p+1/t46-,47-,48-,51?,52+,53-,54-,81?;23-,30?,31-;17-,18-,19+,20-;/m000./s1
• InChIKey: BSXVRNFMZDVXHU-LKGNUHJVSA-O
• XLogP: 17.68
• TPSA: 1050.73 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 44
• Rotatable Bonds: 96
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3785.59
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide?

The IUPAC name of (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide (CID 157452212) is (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide.

What is the SMILES notation for (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide?

The canonical SMILES for (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide is CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)NCCCCC(NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c32)C(=O)O)c2ccccc21.CN[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)NC(CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21)C(=O)O.O=S(=O)=O.

What is the InChIKey of (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide?

The InChIKey is BSXVRNFMZDVXHU-LKGNUHJVSA-O. The full InChI is InChI=1S/C81H99Br4N9O22.C41H47N5O12.C34H40Br4N4O13.O3S/c1-7-93-56-30-29-45(3)34-50(56)80(4,5)60(93)25-13-12-14-26-61-81(6,49-22-16-17-24-55(49)94(61)8-2)31-21-28-62(98)86-32-19-18-23-51(79(115)116)89-76(112)46(38-64(100)101)36-58(96)53(42-68(108)109)91-78(114)48(40-66(104)105)37-59(97)54(43-69(110)111)90-77(113)47(39-65(102)103)35-57(95)52(41-67(106)107)88-63(99)27-15-10-9-11-20-33-92-44-87-74-72(84)70(82)71(83)73(85)75(74)92;1-42-31(21-36(50)51)32(47)17-23(18-35(48)49)38(53)44-30(39(54)55)8-6-7-15-43-37(52)22-9-12-27-26(16-22)40(56)58-41(27)28-13-10-24(45(2)3)19-33(28)57-34-20-25(46(4)5)11-14-29(34)41;1-16(43)17(11-24(47)48)9-21(44)20(14-27(53)54)41-34(55)18(12-25(49)50)10-22(45)19(13-26(51)52)40-23(46)7-5-3-2-4-6-8-42-15-39-32-30(37)28(35)29(36)31(38)33(32)42;1-4(2)3/h12-14,16-17,22,24-26,29-30,34,44,46-48,51-54H,7-11,15,18-21,23,27-28,31-33,35-43H2,1-6H3,(H11-,86,88,89,90,91,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116);9-14,16,19-20,23,30-31,42H,6-8,15,17-18,21H2,1-5H3,(H,43,52)(H,44,53)(H,48,49)(H,50,51)(H,54,55);15,17-20H,2-14H2,1H3,(H,40,46)(H,41,55)(H,47,48)(H,49,50)(H,51,52)(H,53,54);/p+1/t46-,47-,48-,51?,52+,53-,54-,81?;23-,30?,31-;17-,18-,19+,20-;/m000./s1.

What are the key properties of (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide?

(3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide has a molecular weight of 3785.59 g/mol, XLogP of 17.68, 96 rotatable bonds, 24 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-acetyl-3-[[(2S,5R)-6-carboxy-2-(carboxymethyl)-4-oxo-5-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]hexanoyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[5-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]-1-carboxypentyl]carbamoyl]-3-(methylamino)-4-oxooctanedioic acid;(3R,6S)-6-[[(2S,5S)-1-carboxy-6-[[(2S,5S)-1-carboxy-6-[[1-carboxy-5-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindol-3-yl]butanoylamino]pentyl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-3,6-dioxohexan-2-yl]carbamoyl]-4-oxo-3-[8-(4,5,6,7-tetrabromobenzimidazol-1-yl)octanoylamino]octanedioic acid;sulfur trioxide is sourced from PubChem (CID 157452212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).