[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile

C108H126N8O25S2 — CID 162184611

About [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile

[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile (PubChem CID 162184611) has the molecular formula C108H126N8O25S2 and a molecular weight of 2000.36 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
• PubChem CID: 162184611
• Molecular Formula: C108H126N8O25S2
• Molecular Weight: 2000.36 g/mol
• Exact Mass: 1998.83
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
• SMILES: C=CCN1[C@@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1CO.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1COC(=O)[C@H](CSCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C54H62N4O12S.C32H39N3O9.C22H25NO4S/c1-9-18-57-39-22-32-21-30(2)46(64-8)48(67-28-65-20-19-63-7)43(32)45(57)40-23-54(62)44(49-47(68-29-69-49)31(3)50(54)59)42(58(40)41(39)24-55)25-66-51(60)38(56-52(61)70-53(4,5)6)27-71-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37;1-6-7-34-20-11-19-10-17(2)27(40-5)29(42-15-41-9-8-39-4)24(19)26(34)21-12-32(38)25(23(14-36)35(21)22(20)13-33)30-28(43-16-44-30)18(3)31(32)37;1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h9-17,21,37-42,45,62H,1,18-20,22-23,25-29H2,2-8H3,(H,56,61);6,10,20-23,26,36,38H,1,7-9,11-12,14-16H2,2-5H3;4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t38-,39-,40?,41-,42-,45-,54?;20-,21?,22-,23-,26-,32?;19-/m000/s1
• InChIKey: ZPMLYXNJYTYAOS-VFTUUWJTSA-N
• XLogP: 12.79
• TPSA: 406.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2000.36
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile (CID 162184611) is [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile is C=CCN1[C@@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1CO.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1COC(=O)[C@H](CSCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile?

The InChIKey is ZPMLYXNJYTYAOS-VFTUUWJTSA-N. The full InChI is InChI=1S/C54H62N4O12S.C32H39N3O9.C22H25NO4S/c1-9-18-57-39-22-32-21-30(2)46(64-8)48(67-28-65-20-19-63-7)43(32)45(57)40-23-54(62)44(49-47(68-29-69-49)31(3)50(54)59)42(58(40)41(39)24-55)25-66-51(60)38(56-52(61)70-53(4,5)6)27-71-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37;1-6-7-34-20-11-19-10-17(2)27(40-5)29(42-15-41-9-8-39-4)24(19)26(34)21-12-32(38)25(23(14-36)35(21)22(20)13-33)30-28(43-16-44-30)18(3)31(32)37;1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h9-17,21,37-42,45,62H,1,18-20,22-23,25-29H2,2-8H3,(H,56,61);6,10,20-23,26,36,38H,1,7-9,11-12,14-16H2,2-5H3;4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t38-,39-,40?,41-,42-,45-,54?;20-,21?,22-,23-,26-,32?;19-/m000/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile?

[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile has a molecular weight of 2000.36 g/mol, XLogP of 12.79, 33 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(1R,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile is sourced from PubChem (CID 162184611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).