[(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate

C37H53ClN4O9 — CID 129102141

About [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate (PubChem CID 129102141) has the molecular formula C37H53ClN4O9 and a molecular weight of 733.30 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate
• PubChem CID: 129102141
• Molecular Formula: C37H53ClN4O9
• Molecular Weight: 733.30 g/mol
• Exact Mass: 732.35
• IUPAC Name: [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCN(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](C)/C=C/C=C(\C)C2
• InChI: InChI=1S/C37H53ClN4O9/c1-21-12-11-13-22(2)37(47)20-28(49-35(46)39-37)23(3)33-36(5,51-33)29(50-34(45)24(4)41(8)30(43)14-15-40(6)7)19-31(44)42(9)26-17-25(16-21)18-27(48-10)32(26)38/h11-13,17-18,22-24,28-29,33,47H,14-16,19-20H2,1-10H3,(H,39,46)/b13-11+,21-12+/t22-,23-,24+,28+,29-,33+,36+,37+/m1/s1
• InChIKey: TWUGPYXHMGXRAF-IDVPEVQSSA-N
• XLogP: 4.09
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.30
LogP ≤ 5	4.09
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 [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate (CID 129102141) is [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCN(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](C)/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-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate?

The InChIKey is TWUGPYXHMGXRAF-IDVPEVQSSA-N. The full InChI is InChI=1S/C37H53ClN4O9/c1-21-12-11-13-22(2)37(47)20-28(49-35(46)39-37)23(3)33-36(5,51-33)29(50-34(45)24(4)41(8)30(43)14-15-40(6)7)19-31(44)42(9)26-17-25(16-21)18-27(48-10)32(26)38/h11-13,17-18,22-24,28-29,33,47H,14-16,19-20H2,1-10H3,(H,39,46)/b13-11+,21-12+/t22-,23-,24+,28+,29-,33+,36+,37+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate has a molecular weight of 733.30 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-methoxy-2,5,9,16,20-pentamethyl-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-[3-(dimethylamino)propanoyl-methylamino]propanoate is sourced from PubChem (CID 129102141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).