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

C39H49ClN4O9 — CID 155383405

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

[(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate (PubChem CID 155383405) has the molecular formula C39H49ClN4O9 and a molecular weight of 753.29 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate
• PubChem CID: 155383405
• Molecular Formula: C39H49ClN4O9
• Molecular Weight: 753.29 g/mol
• Exact Mass: 752.32
• IUPAC Name: [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)cc1)[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/C39H49ClN4O9/c1-21-10-9-11-22(2)39(49)20-30(51-37(48)42-39)23(3)34-38(5,53-34)31(19-32(45)44(7)28-17-25(16-21)18-29(50-8)33(28)40)52-36(47)24(4)43(6)35(46)26-12-14-27(41)15-13-26/h9-15,17-18,22-24,30-31,34,49H,16,19-20,41H2,1-8H3,(H,42,48)/b11-9+,21-10+/t22-,23-,24+,30+,31+,34+,38+,39+/m1/s1
• InChIKey: VVRKFVBODFBLGU-JSPPTMMSSA-N
• XLogP: 5.03
• TPSA: 173.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.29
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-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-[(4-aminobenzoyl)-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate (CID 155383405) is [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)cc1)[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,6S,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-[(4-aminobenzoyl)-methylamino]propanoate?

The InChIKey is VVRKFVBODFBLGU-JSPPTMMSSA-N. The full InChI is InChI=1S/C39H49ClN4O9/c1-21-10-9-11-22(2)39(49)20-30(51-37(48)42-39)23(3)34-38(5,53-34)31(19-32(45)44(7)28-17-25(16-21)18-29(50-8)33(28)40)52-36(47)24(4)43(6)35(46)26-12-14-27(41)15-13-26/h9-15,17-18,22-24,30-31,34,49H,16,19-20,41H2,1-8H3,(H,42,48)/b11-9+,21-10+/t22-,23-,24+,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-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-[(4-aminobenzoyl)-methylamino]propanoate?

[(1S,2R,3S,5S,6S,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-[(4-aminobenzoyl)-methylamino]propanoate has a molecular weight of 753.29 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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-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-[(4-aminobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 155383405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).