About 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid
18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 134383875) has the molecular formula C142H221N29O37S
and a molecular weight of 2958.56 g/mol. Its IUPAC name is 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid.
Frequently Asked Questions
What is the IUPAC name of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid (CID 134383875) is 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]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)NCC(=O)NCC(=O)NC(Cc2cn(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)nn2)C(=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](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)N1C.
What is the InChIKey of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The InChIKey is RQKQSXKGUJRBQN-XJYFEXBXSA-N. The full InChI is InChI=1S/C142H221N29O37S/c1-12-14-38-114-134(192)156-104(71-90(3)4)131(189)162-112(129(187)151-82-123(179)149-81-122(178)150-83-124(180)154-110(142(200)201)76-97-85-169(164-163-97)56-51-120(176)147-54-58-203-60-62-205-64-66-207-68-70-208-69-67-206-65-63-204-61-59-202-57-53-146-119(175)49-44-92(7)152-121(177)42-28-26-24-22-20-18-16-17-19-21-23-25-27-29-43-126(182)183)88-209-89-125(181)153-107(73-94-45-47-98(172)48-46-94)137(195)165(9)93(8)128(186)158-109(78-118(145)174)139(197)170-55-34-41-115(170)135(193)161-111(79-144)133(191)159-106(72-91(5)6)140(198)171-86-99(173)77-117(171)136(194)157-105(74-95-80-148-102-37-32-30-35-100(95)102)132(190)155-103(50-52-143)130(188)160-108(138(196)167(11)116(39-15-13-2)141(199)166(114)10)75-96-84-168(87-127(184)185)113-40-33-31-36-101(96)113/h30-33,35-37,40,45-48,80,84-85,90-93,99,103-112,114-117,148,172-173H,12-29,34,38-39,41-44,49-79,81-83,86-89,143-144H2,1-11H3,(H2,145,174)(H,146,175)(H,147,176)(H,149,179)(H,150,178)(H,151,187)(H,152,177)(H,153,181)(H,154,180)(H,155,190)(H,156,192)(H,157,194)(H,158,186)(H,159,191)(H,160,188)(H,161,193)(H,162,189)(H,182,183)(H,184,185)(H,200,201)/t92-,93+,99-,103+,104+,105+,106+,107+,108+,109+,110?,111+,112+,114+,115+,116+,117+/m1/s1.
What are the key properties of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?
18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 2958.56 g/mol, XLogP of 0.26, 82 rotatable bonds, 25 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[2-[[2-[[2-[[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-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]acetyl]amino]acetyl]amino]-2-carboxyethyl]triazol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 134383875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).