[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C₅₂H₆₀N₄O₁₁S — CID 59788505

About [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59788505) has the molecular formula C₅₂H₆₀N₄O₁₁S and a molecular weight of 949.14 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 59788505
• Molecular Formula: C₅₂H₆₀N₄O₁₁S
• Molecular Weight: 949.14 g/mol
• Exact Mass: 948.40
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COCCOCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)[C@@H](CSCC4c6ccccc6-c6ccccc64)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C52H60N4O11S/c1-28-19-30-20-38-40(22-53)56-39(44(55(38)6)42(30)48(46(28)61-8)64-26-62-18-17-60-7)21-35-43(49-47(65-27-66-49)29(2)45(35)57)41(56)23-63-50(58)37(54-51(59)67-52(3,4)5)25-68-24-36-33-15-11-9-13-31(33)32-14-10-12-16-34(32)36/h9-16,19,36-41,44,57H,17-18,20-21,23-27H2,1-8H3,(H,54,59)/t37-,38+,39?,40+,41+,44+/m1/s1
• InChIKey: VPJYNLPCHOAWAB-JKEKBHCGSA-N
• XLogP: 7.50
• TPSA: 170.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.14
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59788505) is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COCCOCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)[C@@H](CSCC4c6ccccc6-c6ccccc64)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is VPJYNLPCHOAWAB-JKEKBHCGSA-N. The full InChI is InChI=1S/C52H60N4O11S/c1-28-19-30-20-38-40(22-53)56-39(44(55(38)6)42(30)48(46(28)61-8)64-26-62-18-17-60-7)21-35-43(49-47(65-27-66-49)29(2)45(35)57)41(56)23-63-50(58)37(54-51(59)67-52(3,4)5)25-68-24-36-33-15-11-9-13-31(33)32-14-10-12-16-34(32)36/h9-16,19,36-41,44,57H,17-18,20-21,23-27H2,1-8H3,(H,54,59)/t37-,38+,39?,40+,41+,44+/m1/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 949.14 g/mol, XLogP of 7.50, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59788505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59788505 — identifiers, structure, computed properties (public domain)

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