4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid

C32H41ClN2O14S — CID 118913320

About 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid

4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid (PubChem CID 118913320) has the molecular formula C32H41ClN2O14S and a molecular weight of 745.20 g/mol. Its IUPAC name is 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid
• PubChem CID: 118913320
• Molecular Formula: C32H41ClN2O14S
• Molecular Weight: 745.20 g/mol
• Exact Mass: 744.20
• IUPAC Name: 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C(=O)O)S(=O)(=O)O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C32H41ClN2O14S/c1-16-8-7-9-23(46-6)32(41)15-21(47-30(40)34-32)17(2)28-31(3,49-28)24(48-26(37)13-22(29(38)39)50(42,43)44)14-25(36)35(4)19-11-18(10-16)12-20(45-5)27(19)33/h7-9,11-12,17,21-24,28,41H,10,13-15H2,1-6H3,(H,34,40)(H,38,39)(H,42,43,44)/b9-7+,16-8+
• InChIKey: RTHHTDKHZPKHIR-IAGJPELUSA-N
• XLogP: 2.40
• TPSA: 227.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.20
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid?

The IUPAC name of 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid (CID 118913320) is 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid.

What is the SMILES notation for 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid?

The canonical SMILES for 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C(=O)O)S(=O)(=O)O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid?

The InChIKey is RTHHTDKHZPKHIR-IAGJPELUSA-N. The full InChI is InChI=1S/C32H41ClN2O14S/c1-16-8-7-9-23(46-6)32(41)15-21(47-30(40)34-32)17(2)28-31(3,49-28)24(48-26(37)13-22(29(38)39)50(42,43)44)14-25(36)35(4)19-11-18(10-16)12-20(45-5)27(19)33/h7-9,11-12,17,21-24,28,41H,10,13-15H2,1-6H3,(H,34,40)(H,38,39)(H,42,43,44)/b9-7+,16-8+.

What are the key properties of 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid?

4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid has a molecular weight of 745.20 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(16E,18E)-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]-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 118913320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).