[(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate

C36H50ClN3O10 — CID 163006319

About [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate

[(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate (PubChem CID 163006319) has the molecular formula C36H50ClN3O10 and a molecular weight of 720.26 g/mol. Its IUPAC name is [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate
• PubChem CID: 163006319
• Molecular Formula: C36H50ClN3O10
• Molecular Weight: 720.26 g/mol
• Exact Mass: 719.32
• IUPAC Name: [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2
• InChI: InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/t21-,22-,26+,27+,28-,31-,35+,36-/m0/s1
• InChIKey: RJIVUFYDGYNSNE-LRLCWVJNSA-N
• XLogP: 4.17
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.26
LogP ≤ 5	4.17
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 [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate?

The IUPAC name of [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate (CID 163006319) is [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate.

What is the SMILES notation for [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate?

The canonical SMILES for [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2.

What is the InChIKey of [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate?

The InChIKey is RJIVUFYDGYNSNE-LRLCWVJNSA-N. The full InChI is InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/t21-,22-,26+,27+,28-,31-,35+,36-/m0/s1.

What are the key properties of [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate?

[(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate has a molecular weight of 720.26 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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(2-methylpropanoyl)amino]propanoate is sourced from PubChem (CID 163006319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).