23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid

C126H194N22O29S — CID 159238908

About 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid

23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid (PubChem CID 159238908) has the molecular formula C126H194N22O29S and a molecular weight of 2513.13 g/mol. Its IUPAC name is 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid.

Molecular Properties

• Compound Name: 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid
• PubChem CID: 159238908
• Molecular Formula: C126H194N22O29S
• Molecular Weight: 2513.13 g/mol
• Exact Mass: 2511.41
• IUPAC Name: 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic 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)CCCCCCCCCCCC(=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](CCC(N)=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/C126H194N22O29S/c1-9-11-44-103-119(167)137-95(68-81(3)4)116(164)142-101(114(162)132-60-37-63-176-65-67-177-66-64-175-62-35-33-40-87(150)53-56-109(155)131-59-34-25-21-17-16-19-23-27-39-86(149)38-26-22-18-14-13-15-20-24-28-48-111(157)158)79-178-80-110(156)134-97(69-83-49-51-88(151)52-50-83)122(170)143(6)82(5)113(161)139-99(73-108(130)154)125(173)147-61-36-47-104(147)120(168)141-100(74-128)118(166)136-94(54-55-107(129)153)124(172)148-77-89(152)72-106(148)121(169)138-96(70-84-75-133-92-43-31-29-41-90(84)92)117(165)135-93(57-58-127)115(163)140-98(123(171)145(8)105(45-12-10-2)126(174)144(103)7)71-85-76-146(78-112(159)160)102-46-32-30-42-91(85)102/h29-32,41-43,46,49-52,75-76,81-82,89,93-101,103-106,133,151-152H,9-28,33-40,44-45,47-48,53-74,77-80,127-128H2,1-8H3,(H2,129,153)(H2,130,154)(H,131,155)(H,132,162)(H,134,156)(H,135,165)(H,136,166)(H,137,167)(H,138,169)(H,139,161)(H,140,163)(H,141,168)(H,142,164)(H,157,158)(H,159,160)/t82-,89+,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-,104-,105-,106-/m0/s1
• InChIKey: KTVBBOIUYQAKNG-USLKZLGWSA-N
• XLogP: 5.03
• TPSA: 757.48 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2513.13
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid?

The IUPAC name of 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid (CID 159238908) is 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid.

What is the SMILES notation for 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid?

The canonical SMILES for 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic 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)CCCCCCCCCCCC(=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](CCC(N)=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 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid?

The InChIKey is KTVBBOIUYQAKNG-USLKZLGWSA-N. The full InChI is InChI=1S/C126H194N22O29S/c1-9-11-44-103-119(167)137-95(68-81(3)4)116(164)142-101(114(162)132-60-37-63-176-65-67-177-66-64-175-62-35-33-40-87(150)53-56-109(155)131-59-34-25-21-17-16-19-23-27-39-86(149)38-26-22-18-14-13-15-20-24-28-48-111(157)158)79-178-80-110(156)134-97(69-83-49-51-88(151)52-50-83)122(170)143(6)82(5)113(161)139-99(73-108(130)154)125(173)147-61-36-47-104(147)120(168)141-100(74-128)118(166)136-94(54-55-107(129)153)124(172)148-77-89(152)72-106(148)121(169)138-96(70-84-75-133-92-43-31-29-41-90(84)92)117(165)135-93(57-58-127)115(163)140-98(123(171)145(8)105(45-12-10-2)126(174)144(103)7)71-85-76-146(78-112(159)160)102-46-32-30-42-91(85)102/h29-32,41-43,46,49-52,75-76,81-82,89,93-101,103-106,133,151-152H,9-28,33-40,44-45,47-48,53-74,77-80,127-128H2,1-8H3,(H2,129,153)(H2,130,154)(H,131,155)(H,132,162)(H,134,156)(H,135,165)(H,136,166)(H,137,167)(H,138,169)(H,139,161)(H,140,163)(H,141,168)(H,142,164)(H,157,158)(H,159,160)/t82-,89+,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-,104-,105-,106-/m0/s1.

What are the key properties of 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid?

23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid has a molecular weight of 2513.13 g/mol, XLogP of 5.03, 66 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[[8-[2-[2-[3-[[(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)-3-(3-amino-3-oxopropyl)-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-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]-13-oxotricosanoic acid is sourced from PubChem (CID 159238908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).