[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C33H36F3N5O8 — CID 89243206

About [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 89243206) has the molecular formula C33H36F3N5O8 and a molecular weight of 687.67 g/mol. Its IUPAC name is [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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: [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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: 89243206
• Molecular Formula: C33H36F3N5O8
• Molecular Weight: 687.67 g/mol
• Exact Mass: 687.25
• IUPAC Name: [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)C(F)(F)F)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C33H36F3N5O8/c1-13-7-17-8-19-21(10-37)41-20(25(40(19)5)23(17)26(43)27(13)46-6)9-18-24(30-29(47-12-48-30)14(2)28(18)49-16(4)42)22(41)11-38-31(44)15(3)39-32(45)33(34,35)36/h7,15,19-22,25,43H,8-9,11-12H2,1-6H3,(H,38,44)(H,39,45)/t15-,19-,20?,21-,22-,25+/m0/s1
• InChIKey: FASUFDLWEJQHLX-VXLQSUGISA-N
• XLogP: 2.63
• TPSA: 162.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 89243206) is [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)C(F)(F)F)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 FASUFDLWEJQHLX-VXLQSUGISA-N. The full InChI is InChI=1S/C33H36F3N5O8/c1-13-7-17-8-19-21(10-37)41-20(25(40(19)5)23(17)26(43)27(13)46-6)9-18-24(30-29(47-12-48-30)14(2)28(18)49-16(4)42)22(41)11-38-31(44)15(3)39-32(45)33(34,35)36/h7,15,19-22,25,43H,8-9,11-12H2,1-6H3,(H,38,44)(H,39,45)/t15-,19-,20?,21-,22-,25+/m0/s1.

What are the key properties of [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 687.67 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[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 89243206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).