[(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate

C93H98N6O10S2 — CID 91000387

About [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate (PubChem CID 91000387) has the molecular formula C93H98N6O10S2 and a molecular weight of 1523.97 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate
• PubChem CID: 91000387
• Molecular Formula: C93H98N6O10S2
• Molecular Weight: 1523.97 g/mol
• Exact Mass: 1522.68
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5C)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@H](C)CSCC1c3ccccc3-c3ccccc31)N4C)OCO2.Cc1cc2c(c(C)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)[C@H](C)CSCC4c6ccccc6-c6ccccc64)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C48H51N3O5S.C45H47N3O5S/c1-8-17-53-45-30(6)46-47(56-25-55-46)43-36(45)20-39-44-42-29(5)28(4)26(2)18-31(42)19-38(50(44)7)40(21-49)51(39)41(43)22-54-48(52)27(3)23-57-24-37-34-15-11-9-13-32(34)33-14-10-12-16-35(33)37;1-23-15-28-16-35-37(18-46)48-36(41(47(35)6)39(28)26(4)25(23)3)17-33-40(44-43(52-22-53-44)27(5)42(33)49)38(48)19-51-45(50)24(2)20-54-21-34-31-13-9-7-11-29(31)30-12-8-10-14-32(30)34/h8-16,18,27,37-41,44H,1,17,19-20,22-25H2,2-7H3;7-15,24,34-38,41,49H,16-17,19-22H2,1-6H3/t27-,38+,39?,40+,41+,44+;24-,35+,36?,37+,38+,41+/m11/s1
• InChIKey: APPFHSBCSYKJHZ-XYZTZQANSA-N
• XLogP: 16.56
• TPSA: 179.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.97
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate (CID 91000387) is [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5C)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)[C@H](C)CSCC1c3ccccc3-c3ccccc31)N4C)OCO2.Cc1cc2c(c(C)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)[C@H](C)CSCC4c6ccccc6-c6ccccc64)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate?

The InChIKey is APPFHSBCSYKJHZ-XYZTZQANSA-N. The full InChI is InChI=1S/C48H51N3O5S.C45H47N3O5S/c1-8-17-53-45-30(6)46-47(56-25-55-46)43-36(45)20-39-44-42-29(5)28(4)26(2)18-31(42)19-38(50(44)7)40(21-49)51(39)41(43)22-54-48(52)27(3)23-57-24-37-34-15-11-9-13-32(34)33-14-10-12-16-35(33)37;1-23-15-28-16-35-37(18-46)48-36(41(47(35)6)39(28)26(4)25(23)3)17-33-40(44-43(52-22-53-44)27(5)42(33)49)38(48)19-51-45(50)24(2)20-54-21-34-31-13-9-7-11-29(31)30-12-8-10-14-32(30)34/h8-16,18,27,37-41,44H,1,17,19-20,22-25H2,2-7H3;7-15,24,34-38,41,49H,16-17,19-22H2,1-6H3/t27-,38+,39?,40+,41+,44+;24-,35+,36?,37+,38+,41+/m11/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate?

[(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate has a molecular weight of 1523.97 g/mol, XLogP of 16.56, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-5-hydroxy-6,20,21,22,24-pentamethyl-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-methylpropanoate;[(1R,13R,15R,16S)-15-cyano-6,20,21,22,24-pentamethyl-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-methylpropanoate is sourced from PubChem (CID 91000387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).