[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate

C39H43ClN4O6 — CID 58912589

About [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate

[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate (PubChem CID 58912589) has the molecular formula C39H43ClN4O6 and a molecular weight of 699.25 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate
• PubChem CID: 58912589
• Molecular Formula: C39H43ClN4O6
• Molecular Weight: 699.25 g/mol
• Exact Mass: 698.29
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate
• SMILES: COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(OC(=O)CCCl)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C39H43ClN4O6/c1-21-15-25-16-27-29(18-41)44-28(35(43(27)4)33(25)22(2)36(21)47-5)17-26-34(30(44)19-42-31(45)12-11-24-9-7-6-8-10-24)39-38(48-20-49-39)23(3)37(26)50-32(46)13-14-40/h6-10,15,27-30,35H,11-14,16-17,19-20H2,1-5H3,(H,42,45)/t27-,28?,29-,30-,35-/m0/s1
• InChIKey: XZONYRSGELPNHE-SPFYJIBMSA-N
• XLogP: 5.40
• TPSA: 113.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.25
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate (CID 58912589) is [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate is COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(OC(=O)CCCl)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate?

The InChIKey is XZONYRSGELPNHE-SPFYJIBMSA-N. The full InChI is InChI=1S/C39H43ClN4O6/c1-21-15-25-16-27-29(18-41)44-28(35(43(27)4)33(25)22(2)36(21)47-5)17-26-34(30(44)19-42-31(45)12-11-24-9-7-6-8-10-24)39-38(48-20-49-39)23(3)37(26)50-32(46)13-14-40/h6-10,15,27-30,35H,11-14,16-17,19-20H2,1-5H3,(H,42,45)/t27-,28?,29-,30-,35-/m0/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate?

[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate has a molecular weight of 699.25 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-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] 3-chloropropanoate is sourced from PubChem (CID 58912589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).