[(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C97H106N8O16S2 — CID 158980461

About [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 158980461) has the molecular formula C97H106N8O16S2 and a molecular weight of 1704.09 g/mol. Its IUPAC name is [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 158980461
• Molecular Formula: C97H106N8O16S2
• Molecular Weight: 1704.09 g/mol
• Exact Mass: 1702.72
• IUPAC Name: [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1c(C)cc2c(c1C)[C@@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](COC(=O)[C@@H](CSCC4c5ccccc5-c5ccccc54)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1C)[C@@H]1[C@@H]3Cc4c(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/C49H54N4O8S.C48H52N4O8S/c1-25-17-28-18-36-38(20-50)53-37(42(52(36)7)40(28)26(2)44(25)57-8)19-33-41(46-45(59-24-60-46)27(3)43(33)54)39(53)21-58-47(55)35(51-48(56)61-49(4,5)6)23-62-22-34-31-15-11-9-13-29(31)30-14-10-12-16-32(30)34;1-24-17-27-18-35-37(20-49)52-36(41(51(35)7)39(27)25(2)45(24)58-8)19-32-40(44(55)43(54)26(3)42(32)53)38(52)21-59-46(56)34(50-47(57)60-48(4,5)6)23-61-22-33-30-15-11-9-13-28(30)29-14-10-12-16-31(29)33/h9-17,34-39,42,54H,18-19,21-24H2,1-8H3,(H,51,56);9-17,33-38,41,53H,18-19,21-23H2,1-8H3,(H,50,57)/t35-,36+,37+,38+,39+,42+;34-,35+,36+,37+,38+,41+/m11/s1
• InChIKey: YTBOLNFNZXDJLO-JQUAYPLISA-N
• XLogP: 14.63
• TPSA: 301.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.09
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 158980461) is [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1c(C)cc2c(c1C)[C@@H]1[C@@H]3CC4=C(C(=O)C(=O)C(C)=C4O)[C@H](COC(=O)[C@@H](CSCC4c5ccccc5-c5ccccc54)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1C)[C@@H]1[C@@H]3Cc4c(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,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is YTBOLNFNZXDJLO-JQUAYPLISA-N. The full InChI is InChI=1S/C49H54N4O8S.C48H52N4O8S/c1-25-17-28-18-36-38(20-50)53-37(42(52(36)7)40(28)26(2)44(25)57-8)19-33-41(46-45(59-24-60-46)27(3)43(33)54)39(53)21-58-47(55)35(51-48(56)61-49(4,5)6)23-62-22-34-31-15-11-9-13-29(31)30-14-10-12-16-32(30)34;1-24-17-27-18-35-37(20-49)52-36(41(51(35)7)39(27)25(2)45(24)58-8)19-32-40(44(55)43(54)26(3)42(32)53)38(52)21-59-46(56)34(50-47(57)60-48(4,5)6)23-61-22-33-30-15-11-9-13-28(30)29-14-10-12-16-31(29)33/h9-17,34-39,42,54H,18-19,21-24H2,1-8H3,(H,51,56);9-17,33-38,41,53H,18-19,21-23H2,1-8H3,(H,50,57)/t35-,36+,37+,38+,39+,42+;34-,35+,36+,37+,38+,41+/m11/s1.

What are the key properties of [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1704.09 g/mol, XLogP of 14.63, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,19,21-tetramethyl-7,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),16,18-pentaen-10-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 158980461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).