[(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C31H36F3N4O8- — CID 142096629

About [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 142096629) has the molecular formula C31H36F3N4O8- and a molecular weight of 649.64 g/mol. Its IUPAC name is [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• PubChem CID: 142096629
• Molecular Formula: C31H36F3N4O8-
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.25
• IUPAC Name: [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1[N-][C@@H](C2)CN2C1Cc1c(OC(C)=O)c(C)c3c(c1[C@@H]2CNC(O)[C@H](C)NC(=O)C(F)(F)F)OCO3
• InChI: InChI=1S/C31H36F3N4O8/c1-12-6-16-7-17-10-38-19(23(37-17)21(16)24(40)25(12)43-5)8-18-22(28-27(44-11-45-28)13(2)26(18)46-15(4)39)20(38)9-35-29(41)14(3)36-30(42)31(32,33)34/h6,14,17,19-20,23,29,35,40-41H,7-11H2,1-5H3,(H,36,42)/q-1/t14-,17-,19?,20-,23-,29?/m0/s1
• InChIKey: YETRZZWEPPRNIJ-PEJPQINHSA-N
• XLogP: 2.97
• TPSA: 152.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The IUPAC name of [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 142096629) is [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

What is the SMILES notation for [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The canonical SMILES for [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1[N-][C@@H](C2)CN2C1Cc1c(OC(C)=O)c(C)c3c(c1[C@@H]2CNC(O)[C@H](C)NC(=O)C(F)(F)F)OCO3.

What is the InChIKey of [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The InChIKey is YETRZZWEPPRNIJ-PEJPQINHSA-N. The full InChI is InChI=1S/C31H36F3N4O8/c1-12-6-16-7-17-10-38-19(23(37-17)21(16)24(40)25(12)43-5)8-18-22(28-27(44-11-45-28)13(2)26(18)46-15(4)39)20(38)9-35-29(41)14(3)36-30(42)31(32,33)34/h6,14,17,19-20,23,29,35,40-41H,7-11H2,1-5H3,(H,36,42)/q-1/t14-,17-,19?,20-,23-,29?/m0/s1.

What are the key properties of [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

[(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 649.64 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 142096629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).