[(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-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C107H124N8O22S2 — CID 158135020

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-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 158135020) has the molecular formula C107H124N8O22S2 and a molecular weight of 1938.34 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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 158135020
• Molecular Formula: C107H124N8O22S2
• Molecular Weight: 1938.34 g/mol
• Exact Mass: 1936.83
• 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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2.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/C55H64N4O11S.C52H60N4O11S/c1-10-19-65-49-32(3)50-52(69-30-68-50)46-38(49)24-42-47-45-33(22-31(2)48(63-9)51(45)67-29-64-21-20-62-8)23-41(58(47)7)43(25-56)59(42)44(46)26-66-53(60)40(57-54(61)70-55(4,5)6)28-71-27-39-36-17-13-11-15-34(36)35-16-12-14-18-37(35)39;1-28-19-30-20-38-40(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/h10-18,22,39-44,47H,1,19-21,23-24,26-30H2,2-9H3,(H,57,61);9-16,19,36-41,44,57H,17-18,20-21,23-27H2,1-8H3,(H,54,59)/t40-,41+,42?,43+,44+,47+;37-,38+,39?,40+,41+,44+/m11/s1
• InChIKey: FTFYNCCHDNEDNI-ZEMOJWAPSA-N
• XLogP: 15.86
• TPSA: 330.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.34
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 158135020) 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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@@H](CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2.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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is FTFYNCCHDNEDNI-ZEMOJWAPSA-N. The full InChI is InChI=1S/C55H64N4O11S.C52H60N4O11S/c1-10-19-65-49-32(3)50-52(69-30-68-50)46-38(49)24-42-47-45-33(22-31(2)48(63-9)51(45)67-29-64-21-20-62-8)23-41(58(47)7)43(25-56)59(42)44(46)26-66-53(60)40(57-54(61)70-55(4,5)6)28-71-27-39-36-17-13-11-15-34(36)35-16-12-14-18-37(35)39;1-28-19-30-20-38-40(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/h10-18,22,39-44,47H,1,19-21,23-24,26-30H2,2-9H3,(H,57,61);9-16,19,36-41,44,57H,17-18,20-21,23-27H2,1-8H3,(H,54,59)/t40-,41+,42?,43+,44+,47+;37-,38+,39?,40+,41+,44+/m11/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-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1938.34 g/mol, XLogP of 15.86, 33 rotatable bonds, 3 hydrogen bond donors, and 30 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;[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 158135020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).