[(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate

C39H44N4O6 — CID 159195096

About [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate (PubChem CID 159195096) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate
• PubChem CID: 159195096
• Molecular Formula: C39H44N4O6
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.33
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate
• SMILES: CCCC(=O)Oc1c(C)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C39H44N4O6/c1-6-10-32(45)49-37-22(3)21(2)15-25-16-27-29(18-40)43-28(35(33(25)37)42(27)5)17-26-34(39-38(47-20-48-39)23(4)36(26)46)30(43)19-41-31(44)14-13-24-11-8-7-9-12-24/h7-9,11-12,15,27-30,35,46H,6,10,13-14,16-17,19-20H2,1-5H3,(H,41,44)/t27-,28?,29-,30-,35-/m0/s1
• InChIKey: ABAFYAFHZRFOLT-SPFYJIBMSA-N
• XLogP: 5.27
• TPSA: 124.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate (CID 159195096) is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate is CCCC(=O)Oc1c(C)c(C)cc2c1[C@@H]1C3Cc4c(O)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-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate?

The InChIKey is ABAFYAFHZRFOLT-SPFYJIBMSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-6-10-32(45)49-37-22(3)21(2)15-25-16-27-29(18-40)43-28(35(33(25)37)42(27)5)17-26-34(39-38(47-20-48-39)23(4)36(26)46)30(43)19-41-31(44)14-13-24-11-8-7-9-12-24/h7-9,11-12,15,27-30,35,46H,6,10,13-14,16-17,19-20H2,1-5H3,(H,41,44)/t27-,28?,29-,30-,35-/m0/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate?

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate has a molecular weight of 664.80 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] butanoate is sourced from PubChem (CID 159195096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).