[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate

C44H58ClN5O10 — CID 155383742

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate (PubChem CID 155383742) has the molecular formula C44H58ClN5O10 and a molecular weight of 852.43 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate
• PubChem CID: 155383742
• Molecular Formula: C44H58ClN5O10
• Molecular Weight: 852.43 g/mol
• Exact Mass: 851.39
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate
• SMILES: CC[C@@H]1/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(N)c(N3CCOCC3)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
• InChI: InChI=1S/C44H58ClN5O10/c1-9-30-12-10-11-25(2)19-28-20-33(38(45)34(21-28)56-8)49(7)37(51)23-36(43(5)39(60-43)26(3)35-24-44(30,55)47-42(54)58-35)59-41(53)27(4)48(6)40(52)29-13-14-31(46)32(22-29)50-15-17-57-18-16-50/h10-14,20-22,26-27,30,35-36,39,55H,9,15-19,23-24,46H2,1-8H3,(H,47,54)/b12-10+,25-11+/t26-,27+,30-,35+,36+,39+,43+,44+/m1/s1
• InChIKey: XIDDSHNWHAKBJU-NRHBKLJQSA-N
• XLogP: 5.26
• TPSA: 185.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.43
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate (CID 155383742) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate is CC[C@@H]1/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(N)c(N3CCOCC3)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate?

The InChIKey is XIDDSHNWHAKBJU-NRHBKLJQSA-N. The full InChI is InChI=1S/C44H58ClN5O10/c1-9-30-12-10-11-25(2)19-28-20-33(38(45)34(21-28)56-8)49(7)37(51)23-36(43(5)39(60-43)26(3)35-24-44(30,55)47-42(54)58-35)59-41(53)27(4)48(6)40(52)29-13-14-31(46)32(22-29)50-15-17-57-18-16-50/h10-14,20-22,26-27,30,35-36,39,55H,9,15-19,23-24,46H2,1-8H3,(H,47,54)/b12-10+,25-11+/t26-,27+,30-,35+,36+,39+,43+,44+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate has a molecular weight of 852.43 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 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-20-ethyl-21-hydroxy-12-methoxy-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-[(4-amino-3-morpholin-4-ylbenzoyl)-methylamino]propanoate is sourced from PubChem (CID 155383742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).