[(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate

C35H38F3N5O9 — CID 173467655

About [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate

[(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate (PubChem CID 173467655) has the molecular formula C35H38F3N5O9 and a molecular weight of 729.71 g/mol. Its IUPAC name is [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate.

Molecular Properties

• Compound Name: [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate
• PubChem CID: 173467655
• Molecular Formula: C35H38F3N5O9
• Molecular Weight: 729.71 g/mol
• Exact Mass: 729.26
• IUPAC Name: [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate
• SMILES: COc1c(C)cc2c(c1OC(C)=O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C(F)(F)F)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C35H38F3N5O9/c1-14-8-19-9-21-23(11-39)43-22(27(42(21)6)25(19)32(28(14)48-7)52-18(5)45)10-20-26(31-30(49-13-50-31)15(2)29(20)51-17(4)44)24(43)12-40-33(46)16(3)41-34(47)35(36,37)38/h8,16,21-24,27H,9-10,12-13H2,1-7H3,(H,40,46)(H,41,47)/t16-,21-,22?,23+,24+,27?/m1/s1
• InChIKey: PLOFNGFDIRINSL-ZEGONTMCSA-N
• XLogP: 2.85
• TPSA: 168.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.71
LogP ≤ 5	2.85
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 [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate?

The IUPAC name of [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate (CID 173467655) is [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate.

What is the SMILES notation for [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate?

The canonical SMILES for [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate is COc1c(C)cc2c(c1OC(C)=O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C(F)(F)F)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate?

The InChIKey is PLOFNGFDIRINSL-ZEGONTMCSA-N. The full InChI is InChI=1S/C35H38F3N5O9/c1-14-8-19-9-21-23(11-39)43-22(27(42(21)6)25(19)32(28(14)48-7)52-18(5)45)10-20-26(31-30(49-13-50-31)15(2)29(20)51-17(4)44)24(43)12-40-33(46)16(3)41-34(47)35(36,37)38/h8,16,21-24,27H,9-10,12-13H2,1-7H3,(H,40,46)(H,41,47)/t16-,21-,22?,23+,24+,27?/m1/s1.

What are the key properties of [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate?

[(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate has a molecular weight of 729.71 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]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] acetate is sourced from PubChem (CID 173467655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).