[(1S,2S,3R,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-aminopropanoate

C31H42ClN3O8 — CID 164995230

About [(1S,2S,3R,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-aminopropanoate

[(1S,2S,3R,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-aminopropanoate (PubChem CID 164995230) has the molecular formula C31H42ClN3O8 and a molecular weight of 620.14 g/mol. Its IUPAC name is [(1S,2S,3R,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-aminopropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,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-aminopropanoate
• PubChem CID: 164995230
• Molecular Formula: C31H42ClN3O8
• Molecular Weight: 620.14 g/mol
• Exact Mass: 619.27
• IUPAC Name: [(1S,2S,3R,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-aminopropanoate
• SMILES: CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N)[C@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
• InChI: InChI=1S/C31H42ClN3O8/c1-16-9-8-10-23(40-7)31(39)15-22(41-29(38)34-31)18(3)27-30(5,43-27)24(42-28(37)19(4)33)14-25(36)35(6)21-13-20(11-16)12-17(2)26(21)32/h8-10,12-13,18-19,22-24,27,39H,11,14-15,33H2,1-7H3,(H,34,38)/b10-8+,16-9+/t18-,19-,22-,23+,24-,27+,30-,31-/m0/s1
• InChIKey: WKHFMDFYOQQMKP-YFQPPGIASA-N
• XLogP: 3.31
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.14
LogP ≤ 5	3.31
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,2S,3R,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-aminopropanoate?

The IUPAC name of [(1S,2S,3R,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-aminopropanoate (CID 164995230) is [(1S,2S,3R,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-aminopropanoate.

What is the SMILES notation for [(1S,2S,3R,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-aminopropanoate?

The canonical SMILES for [(1S,2S,3R,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-aminopropanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N)[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,2S,3R,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-aminopropanoate?

The InChIKey is WKHFMDFYOQQMKP-YFQPPGIASA-N. The full InChI is InChI=1S/C31H42ClN3O8/c1-16-9-8-10-23(40-7)31(39)15-22(41-29(38)34-31)18(3)27-30(5,43-27)24(42-28(37)19(4)33)14-25(36)35(6)21-13-20(11-16)12-17(2)26(21)32/h8-10,12-13,18-19,22-24,27,39H,11,14-15,33H2,1-7H3,(H,34,38)/b10-8+,16-9+/t18-,19-,22-,23+,24-,27+,30-,31-/m0/s1.

What are the key properties of [(1S,2S,3R,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-aminopropanoate?

[(1S,2S,3R,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-aminopropanoate has a molecular weight of 620.14 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,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-aminopropanoate is sourced from PubChem (CID 164995230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).