11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid

C106H156N22O27S — CID 134383709

About 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid

11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid (PubChem CID 134383709) has the molecular formula C106H156N22O27S and a molecular weight of 2202.61 g/mol. Its IUPAC name is 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid
• PubChem CID: 134383709
• Molecular Formula: C106H156N22O27S
• Molecular Weight: 2202.61 g/mol
• Exact Mass: 2201.12
• IUPAC Name: 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCCCCCC(=O)O)CSCC(=O)N[C@@H](CCc2ccc(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](CN)C(=O)N[C@@H](CCC(=O)O)CN2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C106H156N22O27S/c1-9-11-29-82-100(149)117-75(46-62(3)4)97(146)122-80(95(144)113-55-88(133)112-54-87(132)111-53-86(131)109-44-24-18-16-14-13-15-17-19-33-90(135)136)60-156-61-89(134)115-74(40-36-64-34-38-68(129)39-35-64)103(152)123(6)63(5)94(143)119-78(50-92(139)140)105(154)128-45-25-32-83(128)101(150)121-79(51-108)99(148)114-67(37-41-91(137)138)57-127-58-69(130)49-85(127)102(151)118-76(47-65-52-110-72-28-22-20-26-70(65)72)98(147)116-73(42-43-107)96(145)120-77(104(153)125(8)84(30-12-10-2)106(155)124(82)7)48-66-56-126(59-93(141)142)81-31-23-21-27-71(66)81/h20-23,26-28,31,34-35,38-39,52,56,62-63,67,69,73-80,82-85,110,129-130H,9-19,24-25,29-30,32-33,36-37,40-51,53-55,57-61,107-108H2,1-8H3,(H,109,131)(H,111,132)(H,112,133)(H,113,144)(H,114,148)(H,115,134)(H,116,147)(H,117,149)(H,118,151)(H,119,143)(H,120,145)(H,121,150)(H,122,146)(H,135,136)(H,137,138)(H,139,140)(H,141,142)/t63-,67-,69+,73-,74-,75-,76-,77-,78-,79-,80-,82-,83-,84-,85-/m0/s1
• InChIKey: YLGYJPPCTFJWDT-KCNIRITFSA-N
• XLogP: -0.50
• TPSA: 725.20 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.61
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid?

The IUPAC name of 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid (CID 134383709) is 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid?

The canonical SMILES for 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCCCCCC(=O)O)CSCC(=O)N[C@@H](CCc2ccc(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](CN)C(=O)N[C@@H](CCC(=O)O)CN2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid?

The InChIKey is YLGYJPPCTFJWDT-KCNIRITFSA-N. The full InChI is InChI=1S/C106H156N22O27S/c1-9-11-29-82-100(149)117-75(46-62(3)4)97(146)122-80(95(144)113-55-88(133)112-54-87(132)111-53-86(131)109-44-24-18-16-14-13-15-17-19-33-90(135)136)60-156-61-89(134)115-74(40-36-64-34-38-68(129)39-35-64)103(152)123(6)63(5)94(143)119-78(50-92(139)140)105(154)128-45-25-32-83(128)101(150)121-79(51-108)99(148)114-67(37-41-91(137)138)57-127-58-69(130)49-85(127)102(151)118-76(47-65-52-110-72-28-22-20-26-70(65)72)98(147)116-73(42-43-107)96(145)120-77(104(153)125(8)84(30-12-10-2)106(155)124(82)7)48-66-56-126(59-93(141)142)81-31-23-21-27-71(66)81/h20-23,26-28,31,34-35,38-39,52,56,62-63,67,69,73-80,82-85,110,129-130H,9-19,24-25,29-30,32-33,36-37,40-51,53-55,57-61,107-108H2,1-8H3,(H,109,131)(H,111,132)(H,112,133)(H,113,144)(H,114,148)(H,115,134)(H,116,147)(H,117,149)(H,118,151)(H,119,143)(H,120,145)(H,121,150)(H,122,146)(H,135,136)(H,137,138)(H,139,140)(H,141,142)/t63-,67-,69+,73-,74-,75-,76-,77-,78-,79-,80-,82-,83-,84-,85-/m0/s1.

What are the key properties of 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid?

11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid has a molecular weight of 2202.61 g/mol, XLogP of -0.50, 43 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-33,36-dibutyl-3-(2-carboxyethyl)-15-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[2-(4-hydroxyphenyl)ethyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-5,8,14,17,20,23,29,32,35,38,41,44,47-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]undecanoic acid is sourced from PubChem (CID 134383709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).