[(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate

C36H49ClF3N3O9S — CID 134423800

About [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate

[(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate (PubChem CID 134423800) has the molecular formula C36H49ClF3N3O9S and a molecular weight of 792.31 g/mol. Its IUPAC name is [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate
• PubChem CID: 134423800
• Molecular Formula: C36H49ClF3N3O9S
• Molecular Weight: 792.31 g/mol
• Exact Mass: 791.28
• IUPAC Name: [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F)[C@@]1(C)C[C@@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C36H49ClF3N3O9S/c1-20-10-9-11-26(49-8)35(47)18-28(51-32(46)41-35)34(4)19-33(3,52-34)27(50-31(45)21(2)42(5)25(12-13-53)36(38,39)40)17-29(44)43(6)23-15-22(14-20)16-24(48-7)30(23)37/h9-11,15-16,21,25-28,47,53H,12-14,17-19H2,1-8H3,(H,41,46)/b11-9+,20-10+/t21-,25?,26+,27-,28-,33+,34+,35-/m0/s1
• InChIKey: ZKIKFVZRSTWRSI-NKUGENMZSA-N
• XLogP: 5.38
• TPSA: 136.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.31
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate?

The IUPAC name of [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate (CID 134423800) is [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate.

What is the SMILES notation for [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate?

The canonical SMILES for [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F)[C@@]1(C)C[C@@](C)(O1)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate?

The InChIKey is ZKIKFVZRSTWRSI-NKUGENMZSA-N. The full InChI is InChI=1S/C36H49ClF3N3O9S/c1-20-10-9-11-26(49-8)35(47)18-28(51-32(46)41-35)34(4)19-33(3,52-34)27(50-31(45)21(2)42(5)25(12-13-53)36(38,39)40)17-29(44)43(6)23-15-22(14-20)16-24(48-7)30(23)37/h9-11,15-16,21,25-28,47,53H,12-14,17-19H2,1-8H3,(H,41,46)/b11-9+,20-10+/t21-,25?,26+,27-,28-,33+,34+,35-/m0/s1.

What are the key properties of [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate?

[(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate has a molecular weight of 792.31 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,5S,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,4,8,15-tetramethyl-7,22-dioxo-3,23-dioxa-8,21-diazatetracyclo[18.3.1.12,4.19,13]hexacosa-9,11,13(25),15,17-pentaen-5-yl] (2S)-2-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]propanoate is sourced from PubChem (CID 134423800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).