18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C127H191N23O36S — CID 154980626

About 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 154980626) has the molecular formula C127H191N23O36S and a molecular weight of 2648.12 g/mol. Its IUPAC name is 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 154980626
• Molecular Formula: C127H191N23O36S
• Molecular Weight: 2648.12 g/mol
• Exact Mass: 2646.35
• IUPAC Name: 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic 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)N[C@@H](CC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC2C(=O)N[C@@H](CN)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](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C127H191N23O36S/c1-9-11-37-99-118(172)139-90(62-77(3)4)115(169)144-97(113(167)133-71-106(156)136-95(127(182)183)67-105(155)131-54-33-57-185-59-61-186-60-58-184-56-32-53-130-103(153)49-47-89(126(180)181)134-104(154)41-25-23-21-19-17-15-13-14-16-18-20-22-24-26-42-108(158)159)75-187-76-107(157)135-92(63-79-43-45-82(151)46-44-79)121(175)145(6)78(5)112(166)141-94(68-110(162)163)124(178)149-55-31-40-100(149)119(173)143-96(69-129)117(171)138-88(48-50-109(160)161)123(177)150-73-83(152)66-102(150)120(174)140-91(64-80-70-132-86-36-29-27-34-84(80)86)116(170)137-87(51-52-128)114(168)142-93(122(176)147(8)101(38-12-10-2)125(179)146(99)7)65-81-72-148(74-111(164)165)98-39-30-28-35-85(81)98/h27-30,34-36,39,43-46,70,72,77-78,83,87-97,99-102,132,151-152H,9-26,31-33,37-38,40-42,47-69,71,73-76,128-129H2,1-8H3,(H,130,153)(H,131,155)(H,133,167)(H,134,154)(H,135,157)(H,136,156)(H,137,170)(H,138,171)(H,139,172)(H,140,174)(H,141,166)(H,142,168)(H,143,173)(H,144,169)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,180,181)(H,182,183)/t78-,83+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100?,101-,102-/m0/s1
• InChIKey: FJXIMUCYMKMVRC-HPPWLMRTSA-N
• XLogP: 1.39
• TPSA: 873.66 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 34
• Rotatable Bonds: 67
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2648.12
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 154980626) is 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic 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)N[C@@H](CC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC2C(=O)N[C@@H](CN)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](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is FJXIMUCYMKMVRC-HPPWLMRTSA-N. The full InChI is InChI=1S/C127H191N23O36S/c1-9-11-37-99-118(172)139-90(62-77(3)4)115(169)144-97(113(167)133-71-106(156)136-95(127(182)183)67-105(155)131-54-33-57-185-59-61-186-60-58-184-56-32-53-130-103(153)49-47-89(126(180)181)134-104(154)41-25-23-21-19-17-15-13-14-16-18-20-22-24-26-42-108(158)159)75-187-76-107(157)135-92(63-79-43-45-82(151)46-44-79)121(175)145(6)78(5)112(166)141-94(68-110(162)163)124(178)149-55-31-40-100(149)119(173)143-96(69-129)117(171)138-88(48-50-109(160)161)123(177)150-73-83(152)66-102(150)120(174)140-91(64-80-70-132-86-36-29-27-34-84(80)86)116(170)137-87(51-52-128)114(168)142-93(122(176)147(8)101(38-12-10-2)125(179)146(99)7)65-81-72-148(74-111(164)165)98-39-30-28-35-85(81)98/h27-30,34-36,39,43-46,70,72,77-78,83,87-97,99-102,132,151-152H,9-26,31-33,37-38,40-42,47-69,71,73-76,128-129H2,1-8H3,(H,130,153)(H,131,155)(H,133,167)(H,134,154)(H,135,157)(H,136,156)(H,137,170)(H,138,171)(H,139,172)(H,140,174)(H,141,166)(H,142,168)(H,143,173)(H,144,169)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,180,181)(H,182,183)/t78-,83+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100?,101-,102-/m0/s1.

What are the key properties of 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2648.12 g/mol, XLogP of 1.39, 67 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[3-[2-[2-[3-[[(3S)-3-[[2-[[(3S,6S,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-[(4-hydroxyphenyl)methyl]-45-(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]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 154980626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).