[(2S,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-fluoroacetate

C39H43FN4O8 — CID 89248726

About [(2S,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-fluoroacetate

[(2S,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-fluoroacetate (PubChem CID 89248726) has the molecular formula C39H43FN4O8 and a molecular weight of 714.79 g/mol. Its IUPAC name is [(2S,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-fluoroacetate.

Molecular Properties

• Compound Name: [(2S,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-fluoroacetate
• PubChem CID: 89248726
• Molecular Formula: C39H43FN4O8
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.31
• IUPAC Name: [(2S,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-fluoroacetate
• SMILES: COCOc1c(OC)c(C)cc2c1C1[C@@H]3Cc4c(OC(=O)CF)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C39H43FN4O8/c1-21-13-24-14-26-28(17-41)44-27(34(43(26)3)32(24)38(35(21)48-5)49-19-47-4)15-25-33(29(44)18-42-30(45)12-11-23-9-7-6-8-10-23)39-37(50-20-51-39)22(2)36(25)52-31(46)16-40/h6-10,13,26-29,34H,11-12,14-16,18-20H2,1-5H3,(H,42,45)/t26?,27-,28-,29-,34?/m0/s1
• InChIKey: HDYUJNFZEOBYKL-ZJQKMTRJSA-N
• XLogP: 4.42
• TPSA: 131.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	4.42
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,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-fluoroacetate?

The IUPAC name of [(2S,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-fluoroacetate (CID 89248726) is [(2S,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-fluoroacetate.

What is the SMILES notation for [(2S,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-fluoroacetate?

The canonical SMILES for [(2S,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-fluoroacetate is COCOc1c(OC)c(C)cc2c1C1[C@@H]3Cc4c(OC(=O)CF)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)C(C2)N1C)OCO5.

What is the InChIKey of [(2S,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-fluoroacetate?

The InChIKey is HDYUJNFZEOBYKL-ZJQKMTRJSA-N. The full InChI is InChI=1S/C39H43FN4O8/c1-21-13-24-14-26-28(17-41)44-27(34(43(26)3)32(24)38(35(21)48-5)49-19-47-4)15-25-33(29(44)18-42-30(45)12-11-23-9-7-6-8-10-23)39-37(50-20-51-39)22(2)36(25)52-31(46)16-40/h6-10,13,26-29,34H,11-12,14-16,18-20H2,1-5H3,(H,42,45)/t26?,27-,28-,29-,34?/m0/s1.

What are the key properties of [(2S,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-fluoroacetate?

[(2S,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-fluoroacetate has a molecular weight of 714.79 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,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-fluoroacetate is sourced from PubChem (CID 89248726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).