[(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate

C39H56ClN3O9S — CID 89398020

About [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate

[(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate (PubChem CID 89398020) has the molecular formula C39H56ClN3O9S and a molecular weight of 778.41 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate
• PubChem CID: 89398020
• Molecular Formula: C39H56ClN3O9S
• Molecular Weight: 778.41 g/mol
• Exact Mass: 777.34
• IUPAC Name: [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate
• SMILES: COC1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SC)C2(C)OC2C(C)C2CC1(O)NC(=O)O2
• InChI: InChI=1S/C39H56ClN3O9S/c1-22-13-12-14-29(49-10)39(48)21-28(50-36(47)41-39)24(3)34-38(7,52-34)30(20-32(45)43(9)27-19-26(17-22)18-23(2)33(27)40)51-35(46)25(4)42(8)31(44)15-16-37(5,6)53-11/h12-14,18-19,24-25,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12+,22-13+
• InChIKey: WJCWOLZHFLFUPI-OAHJFGPKSA-N
• XLogP: 5.74
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate (CID 89398020) is [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate is COC1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SC)C2(C)OC2C(C)C2CC1(O)NC(=O)O2.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate?

The InChIKey is WJCWOLZHFLFUPI-OAHJFGPKSA-N. The full InChI is InChI=1S/C39H56ClN3O9S/c1-22-13-12-14-29(49-10)39(48)21-28(50-36(47)41-39)24(3)34-38(7,52-34)30(20-32(45)43(9)27-19-26(17-22)18-23(2)33(27)40)51-35(46)25(4)42(8)31(44)15-16-37(5,6)53-11/h12-14,18-19,24-25,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12+,22-13+.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate?

[(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate has a molecular weight of 778.41 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate is sourced from PubChem (CID 89398020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).