[(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate

C39H45Cl2FN4O12 — CID 122597170

About [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate

[(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate (PubChem CID 122597170) has the molecular formula C39H45Cl2FN4O12 and a molecular weight of 851.71 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate
• PubChem CID: 122597170
• Molecular Formula: C39H45Cl2FN4O12
• Molecular Weight: 851.71 g/mol
• Exact Mass: 850.24
• IUPAC Name: [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1cc(F)c([N+](=O)[O-])cc1Cl)[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/C39H45Cl2FN4O12/c1-19-10-9-11-30(55-8)39(51)18-29(56-37(50)43-39)20(2)34-38(4,58-34)31(17-32(47)45(6)27-13-22(12-19)14-28(54-7)33(27)41)57-36(49)21(3)44(5)35(48)23-15-25(42)26(46(52)53)16-24(23)40/h9-11,13-16,20-21,29-31,34,51H,12,17-18H2,1-8H3,(H,43,50)/b11-9+,19-10+/t20-,21+,29+,30-,31+,34+,38+,39+/m1/s1
• InChIKey: PYNKUXKFRWLEEX-VAFGYLGSSA-N
• XLogP: 5.53
• TPSA: 199.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-2,5,9,16-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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate (CID 122597170) is [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1cc(F)c([N+](=O)[O-])cc1Cl)[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-2,5,9,16-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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate?

The InChIKey is PYNKUXKFRWLEEX-VAFGYLGSSA-N. The full InChI is InChI=1S/C39H45Cl2FN4O12/c1-19-10-9-11-30(55-8)39(51)18-29(56-37(50)43-39)20(2)34-38(4,58-34)31(17-32(47)45(6)27-13-22(12-19)14-28(54-7)33(27)41)57-36(49)21(3)44(5)35(48)23-15-25(42)26(46(52)53)16-24(23)40/h9-11,13-16,20-21,29-31,34,51H,12,17-18H2,1-8H3,(H,43,50)/b11-9+,19-10+/t20-,21+,29+,30-,31+,34+,38+,39+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate?

[(1S,2R,3S,5S,6S,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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate has a molecular weight of 851.71 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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-2,5,9,16-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-[(2-chloro-5-fluoro-4-nitrobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 122597170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).