[(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate

C39H56ClN3O9S — CID 171546132

About [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate

[(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate (PubChem CID 171546132) has the molecular formula C39H56ClN3O9S and a molecular weight of 778.41 g/mol. Its IUPAC name is [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate
• PubChem CID: 171546132
• Molecular Formula: C39H56ClN3O9S
• Molecular Weight: 778.41 g/mol
• Exact Mass: 777.34
• IUPAC Name: [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate
• SMILES: CCO[C@]12C/C=C\C=C(/C)Cc3cc(OC)c(Cl)c(c3)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)[C@]3(C)OC3[C@H](C)[C@H](C1)OC(=O)N2
• InChI: InChI=1S/C39H56ClN3O9S/c1-11-49-39-16-13-12-14-24(4)18-27-19-28(34(40)29(20-27)48-10)43(9)33(45)21-31(38(7)35(52-38)25(5)30(22-39)50-37(47)41-39)51-36(46)26(6)42(8)32(44)15-17-53-23(2)3/h12-14,19-20,23,25-26,30-31,35H,11,15-18,21-22H2,1-10H3,(H,41,47)/b13-12-,24-14+/t25-,26+,30+,31-,35?,38+,39-/m1/s1
• InChIKey: RTHMIXUKIGHPBR-XHFBLSLTSA-N
• XLogP: 6.47
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.41
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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 [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate (CID 171546132) is [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate is CCO[C@]12C/C=C\C=C(/C)Cc3cc(OC)c(Cl)c(c3)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC(C)C)[C@]3(C)OC3[C@H](C)[C@H](C1)OC(=O)N2.

What is the InChIKey of [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?

The InChIKey is RTHMIXUKIGHPBR-XHFBLSLTSA-N. The full InChI is InChI=1S/C39H56ClN3O9S/c1-11-49-39-16-13-12-14-24(4)18-27-19-28(34(40)29(20-27)48-10)43(9)33(45)21-31(38(7)35(52-38)25(5)30(22-39)50-37(47)41-39)51-36(46)26(6)42(8)32(44)15-17-53-23(2)3/h12-14,19-20,23,25-26,30-31,35H,11,15-18,21-22H2,1-10H3,(H,41,47)/b13-12-,24-14+/t25-,26+,30+,31-,35?,38+,39-/m1/s1.

What are the key properties of [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate?

[(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate has a molecular weight of 778.41 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6R,16E,18Z,21R)-11-chloro-21-ethoxy-12-methoxy-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] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 171546132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).