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

C91H123N19O25 — CID 53321104

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

2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid (PubChem CID 53321104) has the molecular formula C91H123N19O25 and a molecular weight of 1883.09 g/mol. Its IUPAC name is 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid
• PubChem CID: 53321104
• Molecular Formula: C91H123N19O25
• Molecular Weight: 1883.09 g/mol
• Exact Mass: 1881.89
• IUPAC Name: 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-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)NCCCCCCN(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/C91H123N19O25/c1-9-49(8)78-88(131)105-65(41-74(118)119)85(128)103-63(39-70(93)114)83(126)100-61(35-47(4)5)81(124)104-66(42-75(120)121)86(129)107-77(48(6)7)90(133)109(44-72(95)116)32-19-11-10-18-31-96-91(134)110(89(132)55-22-13-12-21-54(55)76-56-27-25-51(112)37-68(56)135-69-38-52(113)26-28-57(69)76)33-29-73(117)98-62(36-50-43-97-58-23-15-14-20-53(50)58)82(125)102-64(40-71(94)115)84(127)106-67(45-111)87(130)101-60(34-46(2)3)80(123)99-59(79(122)108-78)24-16-17-30-92/h12-15,20-23,25-28,37-38,43,46-49,59-67,77-78,97,111-112H,9-11,16-19,24,29-36,39-42,44-45,92H2,1-8H3,(H2,93,114)(H2,94,115)(H2,95,116)(H,96,134)(H,98,117)(H,99,123)(H,100,126)(H,101,130)(H,102,125)(H,103,128)(H,104,124)(H,105,131)(H,106,127)(H,107,129)(H,108,122)(H,118,119)(H,120,121)/t49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,77-,78-/m0/s1
• InChIKey: DUMZFKHWAXVMGY-IOCRHBIASA-N
• XLogP: -0.63
• TPSA: 706.17 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.09
LogP ≤ 5	-0.63
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)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid?

The IUPAC name of 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid (CID 53321104) is 2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid.

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

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

The InChIKey is DUMZFKHWAXVMGY-IOCRHBIASA-N. The full InChI is InChI=1S/C91H123N19O25/c1-9-49(8)78-88(131)105-65(41-74(118)119)85(128)103-63(39-70(93)114)83(126)100-61(35-47(4)5)81(124)104-66(42-75(120)121)86(129)107-77(48(6)7)90(133)109(44-72(95)116)32-19-11-10-18-31-96-91(134)110(89(132)55-22-13-12-21-54(55)76-56-27-25-51(112)37-68(56)135-69-38-52(113)26-28-57(69)76)33-29-73(117)98-62(36-50-43-97-58-23-15-14-20-53(50)58)82(125)102-64(40-71(94)115)84(127)106-67(45-111)87(130)101-60(34-46(2)3)80(123)99-59(79(122)108-78)24-16-17-30-92/h12-15,20-23,25-28,37-38,43,46-49,59-67,77-78,97,111-112H,9-11,16-19,24,29-36,39-42,44-45,92H2,1-8H3,(H2,93,114)(H2,94,115)(H2,95,116)(H,96,134)(H,98,117)(H,99,123)(H,100,126)(H,101,130)(H,102,125)(H,103,128)(H,104,124)(H,105,131)(H,106,127)(H,107,129)(H,108,122)(H,118,119)(H,120,121)/t49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,77-,78-/m0/s1.

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

2-[(8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid has a molecular weight of 1883.09 g/mol, XLogP of -0.63, 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)-20-(4-aminobutyl)-11,29,40-tris(2-amino-2-oxoethyl)-23-[(2S)-butan-2-yl]-26-(carboxymethyl)-14-(hydroxymethyl)-3-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-8-(1H-indol-3-ylmethyl)-17,32-bis(2-methylpropyl)-2,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-38-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclohexatetracont-35-yl]acetic acid is sourced from PubChem (CID 53321104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).