18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid

C117H175N25O28S — CID 154980730

About 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 154980730) has the molecular formula C117H175N25O28S and a molecular weight of 2411.90 g/mol. Its IUPAC name is 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 154980730
• Molecular Formula: C117H175N25O28S
• Molecular Weight: 2411.90 g/mol
• Exact Mass: 2410.28
• IUPAC Name: 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: [H]/N=N/C(=C\NCC[C@@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=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](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[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)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C117H175N25O28S/c1-10-12-36-92-109(161)129-81(46-47-101(151)152)105(157)135-90(104(156)124-63-98(147)127-88(117(169)170)57-75(136-121)62-122-51-49-70(5)125-97(146)40-26-24-22-20-18-16-14-15-17-19-21-23-25-27-41-100(149)150)67-171-68-99(148)126-85(54-72-42-44-76(143)45-43-72)112(164)137(7)71(6)103(155)131-87(59-96(120)145)114(166)141-52-32-39-93(141)110(162)134-89(60-119)108(160)132-84(53-69(3)4)115(167)142-65-77(144)58-95(142)111(163)130-83(55-73-61-123-80-35-30-28-33-78(73)80)107(159)128-82(48-50-118)106(158)133-86(113(165)139(9)94(37-13-11-2)116(168)138(92)8)56-74-64-140(66-102(153)154)91-38-31-29-34-79(74)91/h28-31,33-35,38,42-45,61-62,64,69-71,77,81-90,92-95,121-123,143-144H,10-27,32,36-37,39-41,46-60,63,65-68,118-119H2,1-9H3,(H2,120,145)(H,124,156)(H,125,146)(H,126,148)(H,127,147)(H,128,159)(H,129,161)(H,130,163)(H,131,155)(H,132,160)(H,133,158)(H,134,162)(H,135,157)(H,149,150)(H,151,152)(H,153,154)(H,169,170)/b75-62-,136-121+/t70-,71+,77-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,92+,93+,94+,95+/m1/s1
• InChIKey: YIQLYAVDOUXKAN-PMJWMIADSA-N
• XLogP: 2.74
• TPSA: 804.50 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.90
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid (CID 154980730) is 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid is [H]/N=N/C(=C\NCC[C@@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=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](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[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)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O.

What is the InChIKey of 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is YIQLYAVDOUXKAN-PMJWMIADSA-N. The full InChI is InChI=1S/C117H175N25O28S/c1-10-12-36-92-109(161)129-81(46-47-101(151)152)105(157)135-90(104(156)124-63-98(147)127-88(117(169)170)57-75(136-121)62-122-51-49-70(5)125-97(146)40-26-24-22-20-18-16-14-15-17-19-21-23-25-27-41-100(149)150)67-171-68-99(148)126-85(54-72-42-44-76(143)45-43-72)112(164)137(7)71(6)103(155)131-87(59-96(120)145)114(166)141-52-32-39-93(141)110(162)134-89(60-119)108(160)132-84(53-69(3)4)115(167)142-65-77(144)58-95(142)111(163)130-83(55-73-61-123-80-35-30-28-33-78(73)80)107(159)128-82(48-50-118)106(158)133-86(113(165)139(9)94(37-13-11-2)116(168)138(92)8)56-74-64-140(66-102(153)154)91-38-31-29-34-79(74)91/h28-31,33-35,38,42-45,61-62,64,69-71,77,81-90,92-95,121-123,143-144H,10-27,32,36-37,39-41,46-60,63,65-68,118-119H2,1-9H3,(H2,120,145)(H,124,156)(H,125,146)(H,126,148)(H,127,147)(H,128,159)(H,129,161)(H,130,163)(H,131,155)(H,132,160)(H,133,158)(H,134,162)(H,135,157)(H,149,150)(H,151,152)(H,153,154)(H,169,170)/b75-62-,136-121+/t70-,71+,77-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,92+,93+,94+,95+/m1/s1.

What are the key properties of 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 2411.90 g/mol, XLogP of 2.74, 54 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2R)-4-[[(Z,4S)-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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]acetyl]amino]-4-carboxy-2-diazenylbut-1-enyl]amino]butan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 154980730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).