bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid

C173H199Cl3N12O48S6 — CID 158357364

IUPACbis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/2C58H67ClN4O16S2.C57H65ClN4O16S2/c2*1-33-13-12-15-48(76-8)58(71)30-45(77-56(70)61-58)35(3)55-57(5,79-55)49(29-52(68)62(6)42-26-38(23-33)27-44(75-7)54(42)59)78-53(69)32-80-46-19-17-39(24-34(46)2)36(4)60-31-43(65)41-18-16-37(28-47(41)81(72,73)74)25-40(64)14-10-9-11-22-63-50(66)20-21-51(63)67;1-33-12-11-14-47(75-7)57(70)30-45(76-55(69)60-57)34(2)54-56(4,78-54)48(29-51(67)61(5)42-26-37(24-33)27-44(74-6)53(42)58)77-52(68)32-79-40-18-16-38(17-19-40)35(3)59-31-43(64)41-20-15-36(28-46(41)80(71,72)73)25-39(63)13-9-8-10-23-62-49(65)21-22-50(62)66/h2*12-13,15-21,24,26-28,35,45,48-49,55,71H,9-11,14,22-23,25,29-32H2,1-8H3,(H,61,70)(H,72,73,74);11-12,14-22,26-28,34,45,47-48,54,70H,8-10,13,23-25,29-32H2,1-7H3,(H,60,69)(H,71,72,73)/b2*15-12+,33-13+,60-36+;14-11+,33-12+,59-35+/t2*35-,45+,48-,49+,55+,57+,58+;34-,45+,47-,48+,54+,56+,57+/m111/s1
InChIKeyGTAUCNPGKRSQTF-MACUMEJSSA-N
MW3513.29 g/mol
LogP21.60
Rot. Bonds57

About bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid

bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid (PubChem CID 158357364) has the molecular formula C173H199Cl3N12O48S6 and a molecular weight of 3513.29 g/mol. Its IUPAC name is bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid.

Molecular Properties

Compound Namebis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid
PubChem CID158357364
Molecular FormulaC173H199Cl3N12O48S6
Molecular Weight3513.29 g/mol
Exact Mass3509.09
IUPAC Namebis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/2C58H67ClN4O16S2.C57H65ClN4O16S2/c2*1-33-13-12-15-48(76-8)58(71)30-45(77-56(70)61-58)35(3)55-57(5,79-55)49(29-52(68)62(6)42-26-38(23-33)27-44(75-7)54(42)59)78-53(69)32-80-46-19-17-39(24-34(46)2)36(4)60-31-43(65)41-18-16-37(28-47(41)81(72,73)74)25-40(64)14-10-9-11-22-63-50(66)20-21-51(63)67;1-33-12-11-14-47(75-7)57(70)30-45(76-55(69)60-57)34(2)54-56(4,78-54)48(29-51(67)61(5)42-26-37(24-33)27-44(74-6)53(42)58)77-52(68)32-79-40-18-16-38(17-19-40)35(3)59-31-43(64)41-20-15-36(28-46(41)80(71,72)73)25-39(63)13-9-8-10-23-62-49(65)21-22-50(62)66/h2*12-13,15-21,24,26-28,35,45,48-49,55,71H,9-11,14,22-23,25,29-32H2,1-8H3,(H,61,70)(H,72,73,74);11-12,14-22,26-28,34,45,47-48,54,70H,8-10,13,23-25,29-32H2,1-7H3,(H,60,69)(H,71,72,73)/b2*15-12+,33-13+,60-36+;14-11+,33-12+,59-35+/t2*35-,45+,48-,49+,55+,57+,58+;34-,45+,47-,48+,54+,56+,57+/m111/s1
InChIKeyGTAUCNPGKRSQTF-MACUMEJSSA-N
XLogP21.60
TPSA823.23 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds57
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003513.29
LogP ≤ 521.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Analyze bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid?
The IUPAC name of bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid (CID 158357364) is bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid.
What is the SMILES notation for bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid?
The canonical SMILES for bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CSc1ccc(/C(C)=N/CC(=O)c3ccc(CC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid?
The InChIKey is GTAUCNPGKRSQTF-MACUMEJSSA-N. The full InChI is InChI=1S/2C58H67ClN4O16S2.C57H65ClN4O16S2/c2*1-33-13-12-15-48(76-8)58(71)30-45(77-56(70)61-58)35(3)55-57(5,79-55)49(29-52(68)62(6)42-26-38(23-33)27-44(75-7)54(42)59)78-53(69)32-80-46-19-17-39(24-34(46)2)36(4)60-31-43(65)41-18-16-37(28-47(41)81(72,73)74)25-40(64)14-10-9-11-22-63-50(66)20-21-51(63)67;1-33-12-11-14-47(75-7)57(70)30-45(76-55(69)60-57)34(2)54-56(4,78-54)48(29-51(67)61(5)42-26-37(24-33)27-44(74-6)53(42)58)77-52(68)32-79-40-18-16-38(17-19-40)35(3)59-31-43(64)41-20-15-36(28-46(41)80(71,72)73)25-39(63)13-9-8-10-23-62-49(65)21-22-50(62)66/h2*12-13,15-21,24,26-28,35,45,48-49,55,71H,9-11,14,22-23,25,29-32H2,1-8H3,(H,61,70)(H,72,73,74);11-12,14-22,26-28,34,45,47-48,54,70H,8-10,13,23-25,29-32H2,1-7H3,(H,60,69)(H,71,72,73)/b2*15-12+,33-13+,60-36+;14-11+,33-12+,59-35+/t2*35-,45+,48-,49+,55+,57+,58+;34-,45+,47-,48+,54+,56+,57+/m111/s1.
What are the key properties of bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid?
bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid has a molecular weight of 3513.29 g/mol, XLogP of 21.60, 57 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanyl-3-methylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid);2-[2-[1-[4-[2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-oxoethyl]sulfanylphenyl]ethylideneamino]acetyl]-5-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]benzenesulfonic acid is sourced from PubChem (CID 158357364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).