[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate

C38H48BrClN4O10 — CID 139458504

About [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate (PubChem CID 139458504) has the molecular formula C38H48BrClN4O10 and a molecular weight of 836.18 g/mol. Its IUPAC name is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate
• PubChem CID: 139458504
• Molecular Formula: C38H48BrClN4O10
• Molecular Weight: 836.18 g/mol
• Exact Mass: 834.22
• IUPAC Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c(Br)c1)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C38H48BrClN4O10/c1-20-9-8-10-29(51-7)38(49)19-24(52-36(48)42-38)17-31-37(3,54-31)30(18-32(45)44(5)27-14-22(13-20)15-28(50-6)33(27)40)53-35(47)21(2)43(4)34(46)23-11-12-26(41)25(39)16-23/h8-12,14-16,21,24,29-32,45,49H,13,17-19,41H2,1-7H3,(H,42,48)/b10-8+,20-9+/t21-,24+,29+,30-,31-,32?,37-,38-/m0/s1
• InChIKey: CNAPTMPOAAKAQB-DFAGLHSWSA-N
• XLogP: 4.72
• TPSA: 185.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.18
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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 [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate?

The IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate (CID 139458504) is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate.

What is the SMILES notation for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate?

The canonical SMILES for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c(Br)c1)[C@]1(C)O[C@H]1C[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate?

The InChIKey is CNAPTMPOAAKAQB-DFAGLHSWSA-N. The full InChI is InChI=1S/C38H48BrClN4O10/c1-20-9-8-10-29(51-7)38(49)19-24(52-36(48)42-38)17-31-37(3,54-31)30(18-32(45)44(5)27-14-22(13-20)15-28(50-6)33(27)40)53-35(47)21(2)43(4)34(46)23-11-12-26(41)25(39)16-23/h8-12,14-16,21,24,29-32,45,49H,13,17-19,41H2,1-7H3,(H,42,48)/b10-8+,20-9+/t21-,24+,29+,30-,31-,32?,37-,38-/m0/s1.

What are the key properties of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate?

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate has a molecular weight of 836.18 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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-bromobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 139458504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).