2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

C54H60ClFN6O16S — CID 155381540

About 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid

2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (PubChem CID 155381540) has the molecular formula C54H60ClFN6O16S and a molecular weight of 1135.62 g/mol. Its IUPAC name is 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• PubChem CID: 155381540
• Molecular Formula: C54H60ClFN6O16S
• Molecular Weight: 1135.62 g/mol
• Exact Mass: 1134.35
• IUPAC Name: 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Cc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1F)C1(C)OC1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C54H60ClFN6O16S/c1-30-11-10-12-42(75-6)54(70)29-36(76-52(69)58-54)27-44-53(3,78-44)43(28-48(66)61(4)39-22-32(21-30)23-40(74-5)50(39)55)77-49(67)25-34-15-14-33(24-38(34)56)31(2)59-60-51(68)37-17-16-35(26-41(37)79(71,72)73)57-45(63)13-8-7-9-20-62-46(64)18-19-47(62)65/h10-12,14-19,22-24,26,36,42-44,70H,7-9,13,20-21,25,27-29H2,1-6H3,(H,57,63)(H,58,69)(H,60,68)(H,71,72,73)/b12-10+,30-11+,59-31+/t36-,42-,43+,44?,53?,54+/m1/s1
• InChIKey: XSFFEWZJBXUMFP-UDFHHNIXSA-N
• XLogP: 5.63
• TPSA: 298.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The IUPAC name of 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid (CID 155381540) is 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid.

What is the SMILES notation for 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The canonical SMILES for 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Cc1ccc(/C(C)=N/NC(=O)c3ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc3S(=O)(=O)O)cc1F)C1(C)OC1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

The InChIKey is XSFFEWZJBXUMFP-UDFHHNIXSA-N. The full InChI is InChI=1S/C54H60ClFN6O16S/c1-30-11-10-12-42(75-6)54(70)29-36(76-52(69)58-54)27-44-53(3,78-44)43(28-48(66)61(4)39-22-32(21-30)23-40(74-5)50(39)55)77-49(67)25-34-15-14-33(24-38(34)56)31(2)59-60-51(68)37-17-16-35(26-41(37)79(71,72)73)57-45(63)13-8-7-9-20-62-46(64)18-19-47(62)65/h10-12,14-19,22-24,26,36,42-44,70H,7-9,13,20-21,25,27-29H2,1-6H3,(H,57,63)(H,58,69)(H,60,68)(H,71,72,73)/b12-10+,30-11+,59-31+/t36-,42-,43+,44?,53?,54+/m1/s1.

What are the key properties of 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid?

2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid has a molecular weight of 1135.62 g/mol, XLogP of 5.63, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-1-[4-[2-[[(1R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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]-3-fluorophenyl]ethylideneamino]carbamoyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzenesulfonic acid is sourced from PubChem (CID 155381540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).