5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium

C79H123N10O23STb- — CID 176739608

About 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium

5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium (PubChem CID 176739608) has the molecular formula C79H123N10O23STb- and a molecular weight of 1771.89 g/mol. Its IUPAC name is 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium.

Molecular Properties

• Compound Name: 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium
• PubChem CID: 176739608
• Molecular Formula: C79H123N10O23STb-
• Molecular Weight: 1771.89 g/mol
• Exact Mass: 1770.77
• IUPAC Name: 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium
• SMILES: C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCn4cc(-c5cnc([S-])nc5)nn4)C(C)C)O[C@H]3C[C@H]3O[C@@H](CCC1O2)C[C@@H](C)C3=C.[Tb]
• InChI: InChI=1S/C79H124N10O23S.Tb/c1-48(2)69(85-68(93)47-104-34-33-103-32-31-102-30-29-101-28-27-100-26-25-99-24-23-98-22-21-97-20-19-89-46-60(86-87-89)52-42-82-78(113)83-43-52)77(95)84-59(11-9-10-18-88(6)7)76(94)81-45-67(92)80-44-54(91)39-65-70(96-8)58-38-53(90)37-56-13-15-62-71(107-56)75-74-73(109-62)72-66(110-74)41-79(111-72,112-75)17-16-57-36-50(4)61(105-57)14-12-55-35-49(3)51(5)63(106-55)40-64(58)108-65;/h42-43,46,48-49,54-59,61-66,69-75,91H,4-5,9-41,44-45,47H2,1-3,6-8H3,(H,80,92)(H,81,94)(H,84,95)(H,85,93)(H,82,83,113);/p-1/t49-,54+,55+,56-,57+,58+,59+,61?,62+,63-,64+,65-,66?,69+,70-,71+,72+,73+,74-,75+,79+;/m1./s1
• InChIKey: XUHFLWYAHHRPTO-FIHNPLDJSA-M
• XLogP: 2.86
• TPSA: 370.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1771.89
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

The IUPAC name of 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium (CID 176739608) is 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium.

What is the SMILES notation for 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

The canonical SMILES for 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium is C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CNC(=O)CNC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCn4cc(-c5cnc([S-])nc5)nn4)C(C)C)O[C@H]3C[C@H]3O[C@@H](CCC1O2)C[C@@H](C)C3=C.[Tb].

What is the InChIKey of 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

The InChIKey is XUHFLWYAHHRPTO-FIHNPLDJSA-M. The full InChI is InChI=1S/C79H124N10O23S.Tb/c1-48(2)69(85-68(93)47-104-34-33-103-32-31-102-30-29-101-28-27-100-26-25-99-24-23-98-22-21-97-20-19-89-46-60(86-87-89)52-42-82-78(113)83-43-52)77(95)84-59(11-9-10-18-88(6)7)76(94)81-45-67(92)80-44-54(91)39-65-70(96-8)58-38-53(90)37-56-13-15-62-71(107-56)75-74-73(109-62)72-66(110-74)41-79(111-72,112-75)17-16-57-36-50(4)61(105-57)14-12-55-35-49(3)51(5)63(106-55)40-64(58)108-65;/h42-43,46,48-49,54-59,61-66,69-75,91H,4-5,9-41,44-45,47H2,1-3,6-8H3,(H,80,92)(H,81,94)(H,84,95)(H,85,93)(H,82,83,113);/p-1/t49-,54+,55+,56-,57+,58+,59+,61?,62+,63-,64+,65-,66?,69+,70-,71+,72+,73+,74-,75+,79+;/m1./s1.

What are the key properties of 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium has a molecular weight of 1771.89 g/mol, XLogP of 2.86, 44 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-6-(dimethylamino)-1-[[2-[[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyrimidine-2-thiolate;terbium is sourced from PubChem (CID 176739608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).