(11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate

C36H50ClN3O10S — CID 123542594

About (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate

(11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 123542594) has the molecular formula C36H50ClN3O10S and a molecular weight of 752.33 g/mol. Its IUPAC name is (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 123542594
• Molecular Formula: C36H50ClN3O10S
• Molecular Weight: 752.33 g/mol
• Exact Mass: 751.29
• IUPAC Name: (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1(C)C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C36H50ClN3O10S/c1-20-11-10-12-27(47-9)36(45)19-26(48-33(44)38-36)21(2)34(4)35(5,50-34)28(49-32(43)22(3)39(6)29(41)13-14-51)18-30(42)40(7)24-16-23(15-20)17-25(46-8)31(24)37/h10-12,16-17,21-22,26-28,45,51H,13-15,18-19H2,1-9H3,(H,38,44)
• InChIKey: KSLQGGYPDYBZIG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 156.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.33
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 123542594) is (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1(C)C(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-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is KSLQGGYPDYBZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClN3O10S/c1-20-11-10-12-27(47-9)36(45)19-26(48-33(44)38-36)21(2)34(4)35(5,50-34)28(49-32(43)22(3)39(6)29(41)13-14-51)18-30(42)40(7)24-16-23(15-20)17-25(46-8)31(24)37/h10-12,16-17,21-22,26-28,45,51H,13-15,18-19H2,1-9H3,(H,38,44).

What are the key properties of (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate?

(11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 752.33 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11-chloro-21-hydroxy-12,20-dimethoxy-2,3,5,9,16-pentamethyl-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-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 123542594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).