actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C87H107AcN11O22S2 — CID 59050422

About actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59050422) has the molecular formula C87H107AcN11O22S2 and a molecular weight of 1950.00 g/mol. Its IUPAC name is actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59050422
• Molecular Formula: C87H107AcN11O22S2
• Molecular Weight: 1950.00 g/mol
• Exact Mass: 1948.73
• IUPAC Name: actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CN[C@@H](c1ccccc1)[C@@H](OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.[Ac]
• InChI: InChI=1S/C87H107N11O22S2.Ac/c1-46-62(41-87(116)74(120-82(113)51-25-14-9-15-26-51)72-85(5,63(101)40-64-86(72,115)45-117-64)73(105)70(104)67(46)84(87,3)4)118-83(114)71(69(90-6)50-23-12-8-13-24-50)119-66(103)31-20-30-65(102)92-57(37-48-21-10-7-11-22-48)77(108)97-60-43-121-122-44-61(81(112)98-68(47(2)99)75(89)106)96-76(107)56(29-18-19-36-88)93-79(110)59(39-52-42-91-55-28-17-16-27-54(52)55)95-78(109)58(94-80(60)111)38-49-32-34-53(100)35-33-49;/h7-17,21-28,32-35,42,47,56-64,68-72,74,90-91,99-101,104,115-116H,18-20,29-31,36-41,43-45,88H2,1-6H3,(H2,89,106)(H,92,102)(H,93,110)(H,94,111)(H,95,109)(H,96,107)(H,97,108)(H,98,112);/t47-,56+,57-,58+,59-,60+,61+,62+,63+,64-,68+,69+,70-,71-,72+,74+,85-,86+,87-;/m1./s1
• InChIKey: GKFQOYOVRKXCDM-SWWVSJLGSA-N
• XLogP: 1.80
• TPSA: 527.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.00
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59050422) is actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CN[C@@H](c1ccccc1)[C@@H](OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.[Ac].

What is the InChIKey of actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is GKFQOYOVRKXCDM-SWWVSJLGSA-N. The full InChI is InChI=1S/C87H107N11O22S2.Ac/c1-46-62(41-87(116)74(120-82(113)51-25-14-9-15-26-51)72-85(5,63(101)40-64-86(72,115)45-117-64)73(105)70(104)67(46)84(87,3)4)118-83(114)71(69(90-6)50-23-12-8-13-24-50)119-66(103)31-20-30-65(102)92-57(37-48-21-10-7-11-22-48)77(108)97-60-43-121-122-44-61(81(112)98-68(47(2)99)75(89)106)96-76(107)56(29-18-19-36-88)93-79(110)59(39-52-42-91-55-28-17-16-27-54(52)55)95-78(109)58(94-80(60)111)38-49-32-34-53(100)35-33-49;/h7-17,21-28,32-35,42,47,56-64,68-72,74,90-91,99-101,104,115-116H,18-20,29-31,36-41,43-45,88H2,1-6H3,(H2,89,106)(H,92,102)(H,93,110)(H,94,111)(H,95,109)(H,96,107)(H,97,108)(H,98,112);/t47-,56+,57-,58+,59-,60+,61+,62+,63+,64-,68+,69+,70-,71-,72+,74+,85-,86+,87-;/m1./s1.

What are the key properties of actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1950.00 g/mol, XLogP of 1.80, 29 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[5-[[(2R)-1-[[(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-16-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]oxy-3-(methylamino)-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59050422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).