[(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate

C37H37F3N4O7 — CID 163688862

About [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate

[(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate (PubChem CID 163688862) has the molecular formula C37H37F3N4O7 and a molecular weight of 706.72 g/mol. Its IUPAC name is [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate
• PubChem CID: 163688862
• Molecular Formula: C37H37F3N4O7
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.26
• IUPAC Name: [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(=O)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@](C#N)(C2)CN1C)OCO5
• InChI: InChI=1S/C37H37F3N4O7/c1-19-12-22-14-36(16-41)17-43(3)29(27(22)30(46)31(19)48-4)24-13-23-28(25(44(24)36)15-42-26(45)11-10-21-8-6-5-7-9-21)34-33(49-18-50-34)20(2)32(23)51-35(47)37(38,39)40/h5-9,12,24-25,29,46H,10-11,13-15,17-18H2,1-4H3,(H,42,45)/t24?,25-,29-,36-/m0/s1
• InChIKey: JRFZKEWQPOCGGH-SQIROYEUSA-N
• XLogP: 4.74
• TPSA: 133.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate (CID 163688862) is [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate is COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(=O)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@](C#N)(C2)CN1C)OCO5.

What is the InChIKey of [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate?

The InChIKey is JRFZKEWQPOCGGH-SQIROYEUSA-N. The full InChI is InChI=1S/C37H37F3N4O7/c1-19-12-22-14-36(16-41)17-43(3)29(27(22)30(46)31(19)48-4)24-13-23-28(25(44(24)36)15-42-26(45)11-10-21-8-6-5-7-9-21)34-33(49-18-50-34)20(2)32(23)51-35(47)37(38,39)40/h5-9,12,24-25,29,46H,10-11,13-15,17-18H2,1-4H3,(H,42,45)/t24?,25-,29-,36-/m0/s1.

What are the key properties of [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate?

[(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate has a molecular weight of 706.72 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,15R)-1-cyano-17-hydroxy-18-methoxy-10,19,24-trimethyl-3-[(3-phenylpropanoylamino)methyl]-6,8-dioxa-2,24-diazahexacyclo[13.7.2.02,14.04,12.05,9.016,21]tetracosa-4,9,11,16(21),17,19-hexaen-11-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163688862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).