[(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate

C39H57ClN4O10 — CID 129102138

About [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate

[(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate (PubChem CID 129102138) has the molecular formula C39H57ClN4O10 and a molecular weight of 777.36 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate
• PubChem CID: 129102138
• Molecular Formula: C39H57ClN4O10
• Molecular Weight: 777.36 g/mol
• Exact Mass: 776.38
• IUPAC Name: [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCN(C)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=C/C=C(\C)C2
• InChI: InChI=1S/C39H57ClN4O10/c1-22(2)42(7)16-15-32(45)43(8)25(5)36(47)53-31-20-33(46)44(9)27-18-26(19-28(50-10)34(27)40)17-23(3)13-12-14-30(51-11)39(49)21-29(52-37(48)41-39)24(4)35-38(31,6)54-35/h12-14,18-19,22,24-25,29-31,35,49H,15-17,20-21H2,1-11H3,(H,41,48)/b14-12+,23-13+/t24-,25+,29+,30-,31-,35+,38+,39+/m1/s1
• InChIKey: JEZGWZIQTIJDMW-HNZQYQNSSA-N
• XLogP: 4.24
• TPSA: 159.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.36
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate (CID 129102138) is [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCN(C)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=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate?

The InChIKey is JEZGWZIQTIJDMW-HNZQYQNSSA-N. The full InChI is InChI=1S/C39H57ClN4O10/c1-22(2)42(7)16-15-32(45)43(8)25(5)36(47)53-31-20-33(46)44(9)27-18-26(19-28(50-10)34(27)40)17-23(3)13-12-14-30(51-11)39(49)21-29(52-37(48)41-39)24(4)35-38(31,6)54-35/h12-14,18-19,22,24-25,29-31,35,49H,15-17,20-21H2,1-11H3,(H,41,48)/b14-12+,23-13+/t24-,25+,29+,30-,31-,35+,38+,39+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate?

[(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate has a molecular weight of 777.36 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6R,16E,18E,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-[3-[methyl(propan-2-yl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 129102138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).