(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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate

C37H53ClN4O10S — CID 123197677

About (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate

(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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate (PubChem CID 123197677) has the molecular formula C37H53ClN4O10S and a molecular weight of 781.37 g/mol. Its IUPAC name is (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate
• PubChem CID: 123197677
• Molecular Formula: C37H53ClN4O10S
• Molecular Weight: 781.37 g/mol
• Exact Mass: 780.32
• IUPAC Name: (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(N)CCSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C37H53ClN4O10S/c1-20-11-10-12-28(49-8)37(47)19-27(50-35(46)40-37)21(2)32-36(4,52-32)29(51-34(45)22(3)41(5)33(44)24(39)13-14-53-9)18-30(43)42(6)25-16-23(15-20)17-26(48-7)31(25)38/h10-12,16-17,21-22,24,27-29,32,47H,13-15,18-19,39H2,1-9H3,(H,40,46)
• InChIKey: AGQQDZSMPCUPJF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 182.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.37
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate?

The IUPAC name of (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate (CID 123197677) is (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate.

What is the SMILES notation for (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate?

The canonical SMILES for (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(N)CCSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate?

The InChIKey is AGQQDZSMPCUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN4O10S/c1-20-11-10-12-28(49-8)37(47)19-27(50-35(46)40-37)21(2)32-36(4,52-32)29(51-34(45)22(3)41(5)33(44)24(39)13-14-53-9)18-30(43)42(6)25-16-23(15-20)17-26(48-7)31(25)38/h10-12,16-17,21-22,24,27-29,32,47H,13-15,18-19,39H2,1-9H3,(H,40,46).

What are the key properties of (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate?

(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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate has a molecular weight of 781.37 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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) 2-[(2-amino-4-methylsulfanylbutanoyl)-methylamino]propanoate is sourced from PubChem (CID 123197677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).