2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid

C91H124N22O24 — CID 121279774

About 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid

2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid (PubChem CID 121279774) has the molecular formula C91H124N22O24 and a molecular weight of 1910.12 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid
• PubChem CID: 121279774
• Molecular Formula: C91H124N22O24
• Molecular Weight: 1910.12 g/mol
• Exact Mass: 1908.92
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CCCNCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H124N22O24/c1-8-10-22-69-84(130)99-49(3)78(124)101-60(80(126)97-42-74(93)118)21-16-32-94-43-75(119)100-64(34-51-26-28-55(115)29-27-51)87(133)108(5)50(4)79(125)105-66(39-76(120)121)90(136)112-33-17-25-70(112)85(131)104-63(37-54-41-95-48-98-54)82(128)102-61(30-31-73(92)117)89(135)113-45-56(116)38-72(113)86(132)103-62(35-52-40-96-59-20-14-12-18-57(52)59)81(127)107-67(47-114)83(129)106-65(88(134)110(7)71(23-11-9-2)91(137)109(69)6)36-53-44-111(46-77(122)123)68-24-15-13-19-58(53)68/h12-15,18-20,24,26-29,40-41,44,48-50,56,60-67,69-72,94,96,114-116H,8-11,16-17,21-23,25,30-39,42-43,45-47H2,1-7H3,(H2,92,117)(H2,93,118)(H,95,98)(H,97,126)(H,99,130)(H,100,119)(H,101,124)(H,102,128)(H,103,132)(H,104,131)(H,105,125)(H,106,129)(H,107,127)(H,120,121)(H,122,123)/t49-,50-,56+,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-/m0/s1
• InChIKey: BQBFGNSAHKMUBX-BOYRLXODSA-N
• XLogP: -4.16
• TPSA: 675.45 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.12
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid (CID 121279774) is 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CCCNCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid?

The InChIKey is BQBFGNSAHKMUBX-BOYRLXODSA-N. The full InChI is InChI=1S/C91H124N22O24/c1-8-10-22-69-84(130)99-49(3)78(124)101-60(80(126)97-42-74(93)118)21-16-32-94-43-75(119)100-64(34-51-26-28-55(115)29-27-51)87(133)108(5)50(4)79(125)105-66(39-76(120)121)90(136)112-33-17-25-70(112)85(131)104-63(37-54-41-95-48-98-54)82(128)102-61(30-31-73(92)117)89(135)113-45-56(116)38-72(113)86(132)103-62(35-52-40-96-59-20-14-12-18-57(52)59)81(127)107-67(47-114)83(129)106-65(88(134)110(7)71(23-11-9-2)91(137)109(69)6)36-53-44-111(46-77(122)123)68-24-15-13-19-58(53)68/h12-15,18-20,24,26-29,40-41,44,48-50,56,60-67,69-72,94,96,114-116H,8-11,16-17,21-23,25,30-39,42-43,45-47H2,1-7H3,(H2,92,117)(H2,93,118)(H,95,98)(H,97,126)(H,99,130)(H,100,119)(H,101,124)(H,102,128)(H,103,132)(H,104,131)(H,105,125)(H,106,129)(H,107,127)(H,120,121)(H,122,123)/t49-,50-,56+,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid?

2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid has a molecular weight of 1910.12 g/mol, XLogP of -4.16, 25 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21S,29S,32S,35S,38S,41S,44S,47S,50S,52R)-29-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-35,38-dibutyl-41-[[1-(carboxymethyl)indol-3-yl]methyl]-52-hydroxy-44-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-47-(1H-indol-3-ylmethyl)-18,19,32,36,39-pentamethyl-2,5,8,14,17,20,23,31,34,37,40,43,46,49-tetradecaoxo-1,4,7,13,16,19,22,25,30,33,36,39,42,45,48-pentadecazatricyclo[48.3.0.09,13]tripentacontan-15-yl]acetic acid is sourced from PubChem (CID 121279774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).