5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium

C67H99N10O15STb- — CID 176739597

About 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium

5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium (PubChem CID 176739597) has the molecular formula C67H99N10O15STb- and a molecular weight of 1475.58 g/mol. Its IUPAC name is 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium.

Molecular Properties

• Compound Name: 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium
• PubChem CID: 176739597
• Molecular Formula: C67H99N10O15STb-
• Molecular Weight: 1475.58 g/mol
• Exact Mass: 1474.63
• IUPAC Name: 5-[1-[6-[[(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]-6-oxohexyl]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)CCCCCn4cc(-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/C67H100N10O15S.Tb/c1-36(2)57(73-55(80)15-10-9-12-23-77-35-48(74-75-77)40-31-70-66(93)71-32-40)65(83)72-47(14-11-13-22-76(6)7)64(82)69-34-56(81)68-33-42(79)28-53-58(84-8)46-27-41(78)26-44-17-19-50-59(87-44)63-62-61(89-50)60-54(90-62)30-67(91-60,92-63)21-20-45-25-38(4)49(85-45)18-16-43-24-37(3)39(5)51(86-43)29-52(46)88-53;/h31-32,35-37,42-47,49-54,57-63,79H,4-5,9-30,33-34H2,1-3,6-8H3,(H,68,81)(H,69,82)(H,72,83)(H,73,80)(H,70,71,93);/p-1/t37-,42+,43+,44-,45+,46+,47+,49?,50+,51-,52+,53-,54?,57+,58-,59+,60+,61+,62-,63+,67+;/m1./s1
• InChIKey: MDOSTKIHKMQUOR-DXPSSOMMSA-M
• XLogP: 4.28
• TPSA: 296.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1475.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

The IUPAC name of 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium (CID 176739597) is 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium.

What is the SMILES notation for 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

The canonical SMILES for 5-[1-[6-[[(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]-6-oxohexyl]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)CCCCCn4cc(-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-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

The InChIKey is MDOSTKIHKMQUOR-DXPSSOMMSA-M. The full InChI is InChI=1S/C67H100N10O15S.Tb/c1-36(2)57(73-55(80)15-10-9-12-23-77-35-48(74-75-77)40-31-70-66(93)71-32-40)65(83)72-47(14-11-13-22-76(6)7)64(82)69-34-56(81)68-33-42(79)28-53-58(84-8)46-27-41(78)26-44-17-19-50-59(87-44)63-62-61(89-50)60-54(90-62)30-67(91-60,92-63)21-20-45-25-38(4)49(85-45)18-16-43-24-37(3)39(5)51(86-43)29-52(46)88-53;/h31-32,35-37,42-47,49-54,57-63,79H,4-5,9-30,33-34H2,1-3,6-8H3,(H,68,81)(H,69,82)(H,72,83)(H,73,80)(H,70,71,93);/p-1/t37-,42+,43+,44-,45+,46+,47+,49?,50+,51-,52+,53-,54?,57+,58-,59+,60+,61+,62-,63+,67+;/m1./s1.

What are the key properties of 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium?

5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium has a molecular weight of 1475.58 g/mol, XLogP of 4.28, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[6-[[(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]-6-oxohexyl]triazol-4-yl]pyrimidine-2-thiolate;terbium is sourced from PubChem (CID 176739597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).