[(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate

C37H38F3N3O8 — CID 163901947

About [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate

[(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate (PubChem CID 163901947) has the molecular formula C37H38F3N3O8 and a molecular weight of 709.72 g/mol. Its IUPAC name is [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate.

Molecular Properties

• Compound Name: [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate
• PubChem CID: 163901947
• Molecular Formula: C37H38F3N3O8
• Molecular Weight: 709.72 g/mol
• Exact Mass: 709.26
• IUPAC Name: [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@](O)(C2)CN1C)OCO5
• InChI: InChI=1S/C37H38F3N3O8/c1-18-11-22-14-36(47)16-42(4)30(28(22)31(46)32(18)48-5)25-13-24-29(35-34(49-17-50-35)19(2)33(24)51-20(3)44)26(43(25)36)15-41-27(45)10-9-21-7-6-8-23(12-21)37(38,39)40/h6-12,25-26,30,46-47H,13-17H2,1-5H3,(H,41,45)/b10-9+/t25-,26-,30-,36-/m0/s1
• InChIKey: QKPRCTMCPKOLTQ-AKXZGLCPSA-N
• XLogP: 4.72
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate?

The IUPAC name of [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate (CID 163901947) is [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate.

What is the SMILES notation for [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate?

The canonical SMILES for [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@](O)(C2)CN1C)OCO5.

What is the InChIKey of [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate?

The InChIKey is QKPRCTMCPKOLTQ-AKXZGLCPSA-N. The full InChI is InChI=1S/C37H38F3N3O8/c1-18-11-22-14-36(47)16-42(4)30(28(22)31(46)32(18)48-5)25-13-24-29(35-34(49-17-50-35)19(2)33(24)51-20(3)44)26(43(25)36)15-41-27(45)10-9-21-7-6-8-23(12-21)37(38,39)40/h6-12,25-26,30,46-47H,13-17H2,1-5H3,(H,41,45)/b10-9+/t25-,26-,30-,36-/m0/s1.

What are the key properties of [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate?

[(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate has a molecular weight of 709.72 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,14S,15R)-1,17-dihydroxy-18-methoxy-10,19,24-trimethyl-3-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]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] acetate is sourced from PubChem (CID 163901947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).