18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid

C127H194N24O33S — CID 134383681

About 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid (PubChem CID 134383681) has the molecular formula C127H194N24O33S and a molecular weight of 2617.15 g/mol. Its IUPAC name is 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 134383681
• Molecular Formula: C127H194N24O33S
• Molecular Weight: 2617.15 g/mol
• Exact Mass: 2615.40
• IUPAC Name: 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]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)O)C(=O)NCCCOCCOCCOCCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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(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)CC2C(=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/C127H194N24O33S/c1-11-13-39-100-119(172)139-89(60-77(3)4)116(169)145-98(114(167)134-71-107(157)135-91(68-110(161)162)113(166)132-52-35-55-183-57-59-184-58-56-182-54-34-51-131-106(156)67-96(127(180)181)137-105(155)43-27-25-23-21-19-17-15-16-18-20-22-24-26-28-44-109(159)160)75-185-76-108(158)136-93(62-80-45-47-83(152)48-46-80)122(175)146(8)79(7)112(165)141-95(66-104(130)154)124(177)150-53-33-42-101(150)120(173)144-97(69-129)118(171)142-92(61-78(5)6)125(178)151-73-84(153)65-103(151)121(174)140-90(63-81-70-133-87-38-31-29-36-85(81)87)117(170)138-88(49-50-128)115(168)143-94(123(176)148(10)102(40-14-12-2)126(179)147(100)9)64-82-72-149(74-111(163)164)99-41-32-30-37-86(82)99/h29-32,36-38,41,45-48,70,72,77-79,84,88-98,100-103,133,152-153H,11-28,33-35,39-40,42-44,49-69,71,73-76,128-129H2,1-10H3,(H2,130,154)(H,131,156)(H,132,166)(H,134,167)(H,135,157)(H,136,158)(H,137,155)(H,138,170)(H,139,172)(H,140,174)(H,141,165)(H,142,171)(H,143,168)(H,144,173)(H,145,169)(H,159,160)(H,161,162)(H,163,164)(H,180,181)/t79-,84-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,100-,101+,102-,103?/m0/s1
• InChIKey: VQQVMECNIPCIHM-SHWNIWBBSA-N
• XLogP: 1.58
• TPSA: 842.15 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 65
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2617.15
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid (CID 134383681) is 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]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)O)C(=O)NCCCOCCOCCOCCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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(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)CC2C(=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)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The InChIKey is VQQVMECNIPCIHM-SHWNIWBBSA-N. The full InChI is InChI=1S/C127H194N24O33S/c1-11-13-39-100-119(172)139-89(60-77(3)4)116(169)145-98(114(167)134-71-107(157)135-91(68-110(161)162)113(166)132-52-35-55-183-57-59-184-58-56-182-54-34-51-131-106(156)67-96(127(180)181)137-105(155)43-27-25-23-21-19-17-15-16-18-20-22-24-26-28-44-109(159)160)75-185-76-108(158)136-93(62-80-45-47-83(152)48-46-80)122(175)146(8)79(7)112(165)141-95(66-104(130)154)124(177)150-53-33-42-101(150)120(173)144-97(69-129)118(171)142-92(61-78(5)6)125(178)151-73-84(153)65-103(151)121(174)140-90(63-81-70-133-87-38-31-29-36-85(81)87)117(170)138-88(49-50-128)115(168)143-94(123(176)148(10)102(40-14-12-2)126(179)147(100)9)64-82-72-149(74-111(163)164)99-41-32-30-37-86(82)99/h29-32,36-38,41,45-48,70,72,77-79,84,88-98,100-103,133,152-153H,11-28,33-35,39-40,42-44,49-69,71,73-76,128-129H2,1-10H3,(H2,130,154)(H,131,156)(H,132,166)(H,134,167)(H,135,157)(H,136,158)(H,137,155)(H,138,170)(H,139,172)(H,140,174)(H,141,165)(H,142,171)(H,143,168)(H,144,173)(H,145,169)(H,159,160)(H,161,162)(H,163,164)(H,180,181)/t79-,84-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,100-,101+,102-,103?/m0/s1.

What are the key properties of 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2617.15 g/mol, XLogP of 1.58, 65 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-3-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,50S)-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]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 134383681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).