[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate

C44H51N5O9 — CID 89248684

About [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate (PubChem CID 89248684) has the molecular formula C44H51N5O9 and a molecular weight of 793.92 g/mol. Its IUPAC name is [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate
• PubChem CID: 89248684
• Molecular Formula: C44H51N5O9
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.37
• IUPAC Name: [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate
• SMILES: CCCC(=O)Oc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C44H51N5O9/c1-8-12-35(52)58-43-36-28(17-23(2)39(43)54-7)18-30-32(20-45)49-31(38(36)48(30)6)19-29-37(42-41(55-22-56-42)24(3)40(29)57-26(5)50)33(49)21-46-44(53)25(4)47-34(51)16-15-27-13-10-9-11-14-27/h9-11,13-14,17,25,30-33,38H,8,12,15-16,18-19,21-22H2,1-7H3,(H,46,53)(H,47,51)/t25?,30-,31?,32+,33+,38+/m1/s1
• InChIKey: BPTWJMZPQZESKC-NEYGHPCCSA-N
• XLogP: 4.70
• TPSA: 168.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate?

The IUPAC name of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate (CID 89248684) is [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate.

What is the SMILES notation for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate?

The canonical SMILES for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate is CCCC(=O)Oc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate?

The InChIKey is BPTWJMZPQZESKC-NEYGHPCCSA-N. The full InChI is InChI=1S/C44H51N5O9/c1-8-12-35(52)58-43-36-28(17-23(2)39(43)54-7)18-30-32(20-45)49-31(38(36)48(30)6)19-29-37(42-41(55-22-56-42)24(3)40(29)57-26(5)50)33(49)21-46-44(53)25(4)47-34(51)16-15-27-13-10-9-11-14-27/h9-11,13-14,17,25,30-33,38H,8,12,15-16,18-19,21-22H2,1-7H3,(H,46,53)(H,47,51)/t25?,30-,31?,32+,33+,38+/m1/s1.

What are the key properties of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate?

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate has a molecular weight of 793.92 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]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-22-yl] butanoate is sourced from PubChem (CID 89248684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).