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

C32H44ClN3O8 — CID 118565639

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

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate (PubChem CID 118565639) has the molecular formula C32H44ClN3O8 and a molecular weight of 634.17 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate
• PubChem CID: 118565639
• Molecular Formula: C32H44ClN3O8
• Molecular Weight: 634.17 g/mol
• Exact Mass: 633.28
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate
• SMILES: CN[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C
• InChI: InChI=1S/C32H44ClN3O8/c1-17-10-9-11-24(41-8)32(40)16-23(42-30(39)35-32)19(3)28-31(5,44-28)25(43-29(38)20(4)34-6)15-26(37)36(7)22-14-21(12-17)13-18(2)27(22)33/h9-11,13-14,19-20,23-25,28,34,40H,12,15-16H2,1-8H3,(H,35,39)/b11-9+,17-10+/t19-,20+,23+,24-,25+,28?,31+,32+/m1/s1
• InChIKey: XTQWDZSIUJOAHB-HAONCNDESA-N
• XLogP: 3.58
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.17
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate (CID 118565639) is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate.

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

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate is CN[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate?

The InChIKey is XTQWDZSIUJOAHB-HAONCNDESA-N. The full InChI is InChI=1S/C32H44ClN3O8/c1-17-10-9-11-24(41-8)32(40)16-23(42-30(39)35-32)19(3)28-31(5,44-28)25(43-29(38)20(4)34-6)15-26(37)36(7)22-14-21(12-17)13-18(2)27(22)33/h9-11,13-14,19-20,23-25,28,34,40H,12,15-16H2,1-8H3,(H,35,39)/b11-9+,17-10+/t19-,20+,23+,24-,25+,28?,31+,32+/m1/s1.

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

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate has a molecular weight of 634.17 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-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-(methylamino)propanoate is sourced from PubChem (CID 118565639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).