2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

C55H63ClN6O17S — CID 155381539

About 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (PubChem CID 155381539) has the molecular formula C55H63ClN6O17S and a molecular weight of 1147.65 g/mol. Its IUPAC name is 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• PubChem CID: 155381539
• Molecular Formula: C55H63ClN6O17S
• Molecular Weight: 1147.65 g/mol
• Exact Mass: 1146.37
• IUPAC Name: 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)COc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1)C1(C)OC1C(C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C55H63ClN6O17S/c1-31-12-11-13-43(75-7)55(70)29-41(77-53(69)58-55)32(2)51-54(4,79-51)44(28-48(66)61(5)39-25-34(24-31)26-40(74-6)50(39)56)78-49(67)30-76-37-18-15-35(16-19-37)33(3)59-60-52(68)38-20-17-36(27-42(38)80(71,72)73)57-45(63)14-9-8-10-23-62-46(64)21-22-47(62)65/h11-13,15-22,25-27,32,41,43-44,51,70H,8-10,14,23-24,28-30H2,1-7H3,(H,57,63)(H,58,69)(H,60,68)(H,71,72,73)/b13-11+,31-12+,59-33+/t32?,41?,43-,44+,51?,54?,55+/m1/s1
• InChIKey: ITHZWXUXRRATHL-BXTVPZMLSA-N
• XLogP: 5.57
• TPSA: 307.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The IUPAC name of 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (CID 155381539) is 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

What is the SMILES notation for 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The canonical SMILES for 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)COc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1)C1(C)OC1C(C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The InChIKey is ITHZWXUXRRATHL-BXTVPZMLSA-N. The full InChI is InChI=1S/C55H63ClN6O17S/c1-31-12-11-13-43(75-7)55(70)29-41(77-53(69)58-55)32(2)51-54(4,79-51)44(28-48(66)61(5)39-25-34(24-31)26-40(74-6)50(39)56)78-49(67)30-76-37-18-15-35(16-19-37)33(3)59-60-52(68)38-20-17-36(27-42(38)80(71,72)73)57-45(63)14-9-8-10-23-62-46(64)21-22-47(62)65/h11-13,15-22,25-27,32,41,43-44,51,70H,8-10,14,23-24,28-30H2,1-7H3,(H,57,63)(H,58,69)(H,60,68)(H,71,72,73)/b13-11+,31-12+,59-33+/t32?,41?,43-,44+,51?,54?,55+/m1/s1.

What are the key properties of 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid has a molecular weight of 1147.65 g/mol, XLogP of 5.57, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-[4-[2-[[(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-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is sourced from PubChem (CID 155381539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).