2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid

C87H115N19O25 — CID 53318584

About 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid

2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid (PubChem CID 53318584) has the molecular formula C87H115N19O25 and a molecular weight of 1826.98 g/mol. Its IUPAC name is 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid
• PubChem CID: 53318584
• Molecular Formula: C87H115N19O25
• Molecular Weight: 1826.98 g/mol
• Exact Mass: 1825.83
• IUPAC Name: 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(=O)NCCN(CC(N)=O)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C87H115N19O25/c1-9-45(8)74-84(127)101-61(37-70(114)115)81(124)99-59(35-66(89)110)79(122)96-57(31-43(4)5)77(120)100-62(38-71(116)117)82(125)103-73(44(6)7)86(129)105(40-68(91)112)29-27-92-87(130)106(85(128)51-18-11-10-17-50(51)72-52-23-21-47(108)33-64(52)131-65-34-48(109)22-24-53(65)72)28-25-69(113)94-58(32-46-39-93-54-19-13-12-16-49(46)54)78(121)98-60(36-67(90)111)80(123)102-63(41-107)83(126)97-56(30-42(2)3)76(119)95-55(75(118)104-74)20-14-15-26-88/h10-13,16-19,21-24,33-34,39,42-45,55-63,73-74,93,107-108H,9,14-15,20,25-32,35-38,40-41,88H2,1-8H3,(H2,89,110)(H2,90,111)(H2,91,112)(H,92,130)(H,94,113)(H,95,119)(H,96,122)(H,97,126)(H,98,121)(H,99,124)(H,100,120)(H,101,127)(H,102,123)(H,103,125)(H,104,118)(H,114,115)(H,116,117)/t45-,55-,56-,57-,58-,59-,60-,61-,62-,63-,73-,74-/m0/s1
• InChIKey: ZAZQZQCGFSJASH-ZPIQSJOVSA-N
• XLogP: -2.19
• TPSA: 706.17 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.98
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid?

The IUPAC name of 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid (CID 53318584) is 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid.

What is the SMILES notation for 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid?

The canonical SMILES for 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(=O)NCCN(CC(N)=O)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid?

The InChIKey is ZAZQZQCGFSJASH-ZPIQSJOVSA-N. The full InChI is InChI=1S/C87H115N19O25/c1-9-45(8)74-84(127)101-61(37-70(114)115)81(124)99-59(35-66(89)110)79(122)96-57(31-43(4)5)77(120)100-62(38-71(116)117)82(125)103-73(44(6)7)86(129)105(40-68(91)112)29-27-92-87(130)106(85(128)51-18-11-10-17-50(51)72-52-23-21-47(108)33-64(52)131-65-34-48(109)22-24-53(65)72)28-25-69(113)94-58(32-46-39-93-54-19-13-12-16-49(46)54)78(121)98-60(36-67(90)111)80(123)102-63(41-107)83(126)97-56(30-42(2)3)76(119)95-55(75(118)104-74)20-14-15-26-88/h10-13,16-19,21-24,33-34,39,42-45,55-63,73-74,93,107-108H,9,14-15,20,25-32,35-38,40-41,88H2,1-8H3,(H2,89,110)(H2,90,111)(H2,91,112)(H,92,130)(H,94,113)(H,95,119)(H,96,122)(H,97,126)(H,98,121)(H,99,124)(H,100,120)(H,101,127)(H,102,123)(H,103,125)(H,104,118)(H,114,115)(H,116,117)/t45-,55-,56-,57-,58-,59-,60-,61-,62-,63-,73-,74-/m0/s1.

What are the key properties of 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid?

2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid has a molecular weight of 1826.98 g/mol, XLogP of -2.19, 26 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-26-(4-aminobutyl)-6,17,35-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-20-(carboxymethyl)-32-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-38-(1H-indol-3-ylmethyl)-14,29-bis(2-methylpropyl)-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxo-8-propan-2-yl-1,3,6,9,12,15,18,21,24,27,30,33,36,39-tetradecazacyclodotetracont-11-yl]acetic acid is sourced from PubChem (CID 53318584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).