(8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid

C86H112N20O28S2 — CID 146566091

About (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid

(8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid (PubChem CID 146566091) has the molecular formula C86H112N20O28S2 and a molecular weight of 1938.09 g/mol. Its IUPAC name is (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid
• PubChem CID: 146566091
• Molecular Formula: C86H112N20O28S2
• Molecular Weight: 1938.09 g/mol
• Exact Mass: 1936.74
• IUPAC Name: (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid
• SMILES: C[C@H](N)C(=O)N[C@H]1SCCC(=O)N2CCN3CC(O)(C2)NC[C@@H]2NC(=O)[C@H](NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(C(=O)O)C[C@H](NC2=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O
• InChI: InChI=1S/C86H112N20O28S2/c1-41(87)69(118)104-83-82(131)91-42(2)70(119)94-56(34-60(88)108)76(125)92-50(22-24-63(111)112)71(120)97-54(32-46-16-11-15-45-14-9-10-17-48(45)46)78(127)102-66-49(84(132)133)33-55-75(124)99-57(35-65(115)116)77(126)96-52(30-43-12-7-6-8-13-43)74(123)95-53(31-44-18-20-47(107)21-19-44)73(122)93-51(23-25-64(113)114)72(121)103-67(85(3,4)5)81(130)101-59(68(89)117)37-135-38-62(110)106-28-27-105(61(109)26-29-136-83)39-86(134,40-106)90-36-58(79(128)98-55)100-80(66)129/h6-21,41-42,49-59,66-67,83,90,107,134H,22-40,87H2,1-5H3,(H2,88,108)(H2,89,117)(H,91,131)(H,92,125)(H,93,122)(H,94,119)(H,95,123)(H,96,126)(H,97,120)(H,98,128)(H,99,124)(H,100,129)(H,101,130)(H,102,127)(H,103,121)(H,104,118)(H,111,112)(H,113,114)(H,115,116)(H,132,133)/t41-,42+,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66+,67+,83-,86?/m0/s1
• InChIKey: VKAWIFQCUDUCFY-MQXMLMNMSA-N
• XLogP: -7.77
• TPSA: 761.91 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.09
LogP ≤ 5	-7.77
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid?

The IUPAC name of (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid (CID 146566091) is (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid.

What is the SMILES notation for (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid?

The canonical SMILES for (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid is C[C@H](N)C(=O)N[C@H]1SCCC(=O)N2CCN3CC(O)(C2)NC[C@@H]2NC(=O)[C@H](NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(C(=O)O)C[C@H](NC2=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O.

What is the InChIKey of (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid?

The InChIKey is VKAWIFQCUDUCFY-MQXMLMNMSA-N. The full InChI is InChI=1S/C86H112N20O28S2/c1-41(87)69(118)104-83-82(131)91-42(2)70(119)94-56(34-60(88)108)76(125)92-50(22-24-63(111)112)71(120)97-54(32-46-16-11-15-45-14-9-10-17-48(45)46)78(127)102-66-49(84(132)133)33-55-75(124)99-57(35-65(115)116)77(126)96-52(30-43-12-7-6-8-13-43)74(123)95-53(31-44-18-20-47(107)21-19-44)73(122)93-51(23-25-64(113)114)72(121)103-67(85(3,4)5)81(130)101-59(68(89)117)37-135-38-62(110)106-28-27-105(61(109)26-29-136-83)39-86(134,40-106)90-36-58(79(128)98-55)100-80(66)129/h6-21,41-42,49-59,66-67,83,90,107,134H,22-40,87H2,1-5H3,(H2,88,108)(H2,89,117)(H,91,131)(H,92,125)(H,93,122)(H,94,119)(H,95,123)(H,96,126)(H,97,120)(H,98,128)(H,99,124)(H,100,129)(H,101,130)(H,102,127)(H,103,121)(H,104,118)(H,111,112)(H,113,114)(H,115,116)(H,132,133)/t41-,42+,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66+,67+,83-,86?/m0/s1.

What are the key properties of (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid?

(8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid has a molecular weight of 1938.09 g/mol, XLogP of -7.77, 20 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid is sourced from PubChem (CID 146566091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).