[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate

C37H50ClN3O10 — CID 44559322

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate (PubChem CID 44559322) has the molecular formula C37H50ClN3O10 and a molecular weight of 732.27 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate
• PubChem CID: 44559322
• Molecular Formula: C37H50ClN3O10
• Molecular Weight: 732.27 g/mol
• Exact Mass: 731.32
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1C(C)C1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C37H50ClN3O10/c1-18-11-10-12-27(48-9)37(46)17-26(49-35(45)40-37)21(4)32-36(6,51-32)28(50-34(44)22(5)41(7)33(43)30-19(2)20(30)3)16-29(42)39-24-14-23(13-18)15-25(47-8)31(24)38/h10-12,14-15,19-22,26-28,30,32,46H,13,16-17H2,1-9H3,(H,39,42)(H,40,45)/b12-10+,18-11+/t19?,20?,21-,22+,26+,27-,28+,30?,32+,36+,37+/m1/s1
• InChIKey: QUJBQBQAIZQWIV-UZTPMTCISA-N
• XLogP: 4.39
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.27
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate (CID 44559322) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate is COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C1C(C)C1C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate?

The InChIKey is QUJBQBQAIZQWIV-UZTPMTCISA-N. The full InChI is InChI=1S/C37H50ClN3O10/c1-18-11-10-12-27(48-9)37(46)17-26(49-35(45)40-37)21(4)32-36(6,51-32)28(50-34(44)22(5)41(7)33(43)30-19(2)20(30)3)16-29(42)39-24-14-23(13-18)15-25(47-8)31(24)38/h10-12,14-15,19-22,26-28,30,32,46H,13,16-17H2,1-9H3,(H,39,42)(H,40,45)/b12-10+,18-11+/t19?,20?,21-,22+,26+,27-,28+,30?,32+,36+,37+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate has a molecular weight of 732.27 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate is sourced from PubChem (CID 44559322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).