2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

C56H63ClN6O17S — CID 172985652

About 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (PubChem CID 172985652) has the molecular formula C56H63ClN6O17S and a molecular weight of 1159.66 g/mol. Its IUPAC name is 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• PubChem CID: 172985652
• Molecular Formula: C56H63ClN6O17S
• Molecular Weight: 1159.66 g/mol
• Exact Mass: 1158.37
• IUPAC Name: 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-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)COc1cccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)c1)C1(C)OC1C1(C)CC13C[C@@](O)(NC(=O)O3)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C56H63ClN6O17S/c1-32-13-11-16-42(76-7)56(71)31-55(80-52(70)59-56)30-53(55,3)51-54(4,79-51)43(28-47(67)62(5)39-24-34(23-32)25-40(75-6)49(39)57)78-48(68)29-77-37-15-12-14-35(26-37)33(2)60-61-50(69)38-19-18-36(27-41(38)81(72,73)74)58-44(64)17-9-8-10-22-63-45(65)20-21-46(63)66/h11-16,18-21,24-27,42-43,51,71H,8-10,17,22-23,28-31H2,1-7H3,(H,58,64)(H,59,70)(H,61,69)(H,72,73,74)/b16-11+,32-13+,60-33+/t42-,43+,51?,53?,54?,55?,56+/m1/s1
• InChIKey: GDHIJXUZMGSJLV-QRKRSROFSA-N
• XLogP: 5.72
• TPSA: 307.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.66
LogP ≤ 5	5.72
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-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The IUPAC name of 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (CID 172985652) is 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-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-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The canonical SMILES for 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-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)COc1cccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)c1)C1(C)OC1C1(C)CC13C[C@@](O)(NC(=O)O3)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The InChIKey is GDHIJXUZMGSJLV-QRKRSROFSA-N. The full InChI is InChI=1S/C56H63ClN6O17S/c1-32-13-11-16-42(76-7)56(71)31-55(80-52(70)59-56)30-53(55,3)51-54(4,79-51)43(28-47(67)62(5)39-24-34(23-32)25-40(75-6)49(39)57)78-48(68)29-77-37-15-12-14-35(26-37)33(2)60-61-50(69)38-19-18-36(27-41(38)81(72,73)74)58-44(64)17-9-8-10-22-63-45(65)20-21-46(63)66/h11-16,18-21,24-27,42-43,51,71H,8-10,17,22-23,28-31H2,1-7H3,(H,58,64)(H,59,70)(H,61,69)(H,72,73,74)/b16-11+,32-13+,60-33+/t42-,43+,51?,53?,54?,55?,56+/m1/s1.

What are the key properties of 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid has a molecular weight of 1159.66 g/mol, XLogP of 5.72, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-[3-[2-[[(7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-3,6,10,17-tetramethyl-9,24-dioxo-5,25-dioxa-10,23-diazapentacyclo[20.3.1.111,15.01,3.04,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl]oxy]-2-oxoethoxy]phenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is sourced from PubChem (CID 172985652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).