5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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

C65H95N10O15STb- — CID 176739552

IUPAC5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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
SMILESC=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)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]
InChIInChI=1S/C65H96N10O15S.Tb/c1-34(2)55(72-53(78)13-8-7-11-21-75-33-46(73-74-75)38-29-69-64(91)70-30-38)63(81)71-45(12-9-10-20-66)62(80)68-32-54(79)67-31-40(77)26-51-56(82-6)44-25-39(76)24-42-15-17-48-57(85-42)61-60-59(87-48)58-52(88-60)28-65(89-58,90-61)19-18-43-23-36(4)47(83-43)16-14-41-22-35(3)37(5)49(84-41)27-50(44)86-51;/h29-30,33-35,40-45,47-52,55-61,77H,4-5,7-28,31-32,66H2,1-3,6H3,(H,67,79)(H,68,80)(H,71,81)(H,72,78)(H,69,70,91);/p-1/t35-,40+,41+,42-,43+,44+,45+,47?,48+,49-,50+,51-,52?,55+,56-,57+,58+,59+,60-,61+,65+;/m1./s1
InChIKeyCHTHYYDKWWHKSU-JGMYVBEGSA-M
MW1447.52 g/mol
LogP3.68
Rot. Bonds23

About 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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-amino-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 176739552) has the molecular formula C65H95N10O15STb- and a molecular weight of 1447.52 g/mol. Its IUPAC name is 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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 Name5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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 CID176739552
Molecular FormulaC65H95N10O15STb-
Molecular Weight1447.52 g/mol
Exact Mass1446.60
IUPAC Name5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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
SMILESC=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)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]
InChIInChI=1S/C65H96N10O15S.Tb/c1-34(2)55(72-53(78)13-8-7-11-21-75-33-46(73-74-75)38-29-69-64(91)70-30-38)63(81)71-45(12-9-10-20-66)62(80)68-32-54(79)67-31-40(77)26-51-56(82-6)44-25-39(76)24-42-15-17-48-57(85-42)61-60-59(87-48)58-52(88-60)28-65(89-58,90-61)19-18-43-23-36(4)47(83-43)16-14-41-22-35(3)37(5)49(84-41)27-50(44)86-51;/h29-30,33-35,40-45,47-52,55-61,77H,4-5,7-28,31-32,66H2,1-3,6H3,(H,67,79)(H,68,80)(H,71,81)(H,72,78)(H,69,70,91);/p-1/t35-,40+,41+,42-,43+,44+,45+,47?,48+,49-,50+,51-,52?,55+,56-,57+,58+,59+,60-,61+,65+;/m1./s1
InChIKeyCHTHYYDKWWHKSU-JGMYVBEGSA-M
XLogP3.68
TPSA319.28 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.52
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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'}

Analyze 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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-amino-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 176739552) is 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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-amino-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-amino-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)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-amino-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 CHTHYYDKWWHKSU-JGMYVBEGSA-M. The full InChI is InChI=1S/C65H96N10O15S.Tb/c1-34(2)55(72-53(78)13-8-7-11-21-75-33-46(73-74-75)38-29-69-64(91)70-30-38)63(81)71-45(12-9-10-20-66)62(80)68-32-54(79)67-31-40(77)26-51-56(82-6)44-25-39(76)24-42-15-17-48-57(85-42)61-60-59(87-48)58-52(88-60)28-65(89-58,90-61)19-18-43-23-36(4)47(83-43)16-14-41-22-35(3)37(5)49(84-41)27-50(44)86-51;/h29-30,33-35,40-45,47-52,55-61,77H,4-5,7-28,31-32,66H2,1-3,6H3,(H,67,79)(H,68,80)(H,71,81)(H,72,78)(H,69,70,91);/p-1/t35-,40+,41+,42-,43+,44+,45+,47?,48+,49-,50+,51-,52?,55+,56-,57+,58+,59+,60-,61+,65+;/m1./s1.
What are the key properties of 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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-amino-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 1447.52 g/mol, XLogP of 3.68, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[[(2S)-1-[[(2S)-6-amino-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 176739552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).