[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate

C41H41F7N4O8 — CID 89248703

About [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate

[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 89248703) has the molecular formula C41H41F7N4O8 and a molecular weight of 850.78 g/mol. Its IUPAC name is [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 89248703
• Molecular Formula: C41H41F7N4O8
• Molecular Weight: 850.78 g/mol
• Exact Mass: 850.28
• IUPAC Name: [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: COCOc1c(OC)c(C)cc2c1C1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C41H41F7N4O8/c1-20-13-23-14-25-27(16-49)52-26(32(51(25)3)30(23)36(33(20)56-5)57-18-55-4)15-24-31(28(52)17-50-29(53)12-11-22-9-7-6-8-10-22)37-35(58-19-59-37)21(2)34(24)60-38(54)39(42,43)40(44,45)41(46,47)48/h6-10,13,25-28,32H,11-12,14-15,17-19H2,1-5H3,(H,50,53)/t25?,26?,27-,28-,32?/m0/s1
• InChIKey: YBPVWLLGPLDHPE-UXPXZTOHSA-N
• XLogP: 6.28
• TPSA: 131.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.78
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 89248703) is [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate is COCOc1c(OC)c(C)cc2c1C1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5.

What is the InChIKey of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is YBPVWLLGPLDHPE-UXPXZTOHSA-N. The full InChI is InChI=1S/C41H41F7N4O8/c1-20-13-23-14-25-27(16-49)52-26(32(51(25)3)30(23)36(33(20)56-5)57-18-55-4)15-24-31(28(52)17-50-29(53)12-11-22-9-7-6-8-10-22)37-35(58-19-59-37)21(2)34(24)60-38(54)39(42,43)40(44,45)41(46,47)48/h6-10,13,25-28,32H,11-12,14-15,17-19H2,1-5H3,(H,50,53)/t25?,26?,27-,28-,32?/m0/s1.

What are the key properties of [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?

[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 850.78 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 89248703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).