11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid

C114H167N21O28S — CID 157446709

About 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid

11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid (PubChem CID 157446709) has the molecular formula C114H167N21O28S and a molecular weight of 2311.78 g/mol. Its IUPAC name is 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid
• PubChem CID: 157446709
• Molecular Formula: C114H167N21O28S
• Molecular Weight: 2311.78 g/mol
• Exact Mass: 2310.20
• IUPAC Name: 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]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)NCCCOCCOCCOCCCCC(=O)CCC(=O)NCCCCCCCCCCC(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CCC(=O)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](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C114H167N21O28S/c1-9-11-34-92-107(153)124-84(55-70(3)4)103(149)130-91(102(148)118-47-28-50-162-52-54-163-53-51-161-49-26-24-29-76(137)42-44-97(141)117-46-25-18-16-14-13-15-17-19-37-99(143)144)67-164-68-98(142)122-87(56-72-38-40-77(138)41-39-72)110(156)131(6)71(5)101(147)127-89(61-96(115)140)113(159)134-48-27-36-93(134)108(154)126-86(59-75-64-116-69-121-75)105(151)123-83(43-45-100(145)146)112(158)135-65-78(139)60-95(135)109(155)125-85(57-73-62-119-81-32-22-20-30-79(73)81)104(150)129-90(66-136)106(152)128-88(58-74-63-120-82-33-23-21-31-80(74)82)111(157)133(8)94(35-12-10-2)114(160)132(92)7/h20-23,30-33,38-41,62-64,69-71,78,83-95,119-120,136,138-139H,9-19,24-29,34-37,42-61,65-68H2,1-8H3,(H2,115,140)(H,116,121)(H,117,141)(H,118,148)(H,122,142)(H,123,151)(H,124,153)(H,125,155)(H,126,154)(H,127,147)(H,128,152)(H,129,150)(H,130,149)(H,143,144)(H,145,146)/t71-,78+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m0/s1
• InChIKey: BSHQVUWORHYIOC-UXUATNJQSA-N
• XLogP: 2.86
• TPSA: 705.05 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 52
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.78
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	20
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-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

The IUPAC name of 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid (CID 157446709) is 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

The canonical SMILES for 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]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)NCCCOCCOCCOCCCCC(=O)CCC(=O)NCCCCCCCCCCC(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CCC(=O)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](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

The InChIKey is BSHQVUWORHYIOC-UXUATNJQSA-N. The full InChI is InChI=1S/C114H167N21O28S/c1-9-11-34-92-107(153)124-84(55-70(3)4)103(149)130-91(102(148)118-47-28-50-162-52-54-163-53-51-161-49-26-24-29-76(137)42-44-97(141)117-46-25-18-16-14-13-15-17-19-37-99(143)144)67-164-68-98(142)122-87(56-72-38-40-77(138)41-39-72)110(156)131(6)71(5)101(147)127-89(61-96(115)140)113(159)134-48-27-36-93(134)108(154)126-86(59-75-64-116-69-121-75)105(151)123-83(43-45-100(145)146)112(158)135-65-78(139)60-95(135)109(155)125-85(57-73-62-119-81-32-22-20-30-79(73)81)104(150)129-90(66-136)106(152)128-88(58-74-63-120-82-33-23-21-31-80(74)82)111(157)133(8)94(35-12-10-2)114(160)132(92)7/h20-23,30-33,38-41,62-64,69-71,78,83-95,119-120,136,138-139H,9-19,24-29,34-37,42-61,65-68H2,1-8H3,(H2,115,140)(H,116,121)(H,117,141)(H,118,148)(H,122,142)(H,123,151)(H,124,153)(H,125,155)(H,126,154)(H,127,147)(H,128,152)(H,129,150)(H,130,149)(H,143,144)(H,145,146)/t71-,78+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m0/s1.

What are the key properties of 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid has a molecular weight of 2311.78 g/mol, XLogP of 2.86, 52 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[8-[2-[2-[3-[[(3R,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid is sourced from PubChem (CID 157446709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).