13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid

C108H158N20O23S — CID 158174660

About 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid

13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid (PubChem CID 158174660) has the molecular formula C108H158N20O23S and a molecular weight of 2136.64 g/mol. Its IUPAC name is 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid.

Molecular Properties

• Compound Name: 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid
• PubChem CID: 158174660
• Molecular Formula: C108H158N20O23S
• Molecular Weight: 2136.64 g/mol
• Exact Mass: 2135.15
• IUPAC Name: 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic 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)NCCCCCCCCCCCCC(=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)N2CCC[C@@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C108H158N20O23S/c1-9-11-37-87-101(144)117-79(52-66(3)4)98(141)122-85(96(139)112-49-30-20-18-16-14-13-15-17-19-21-41-92(132)133)64-152-65-91(131)114-82(53-68-42-44-72(129)45-43-68)104(147)123(6)67(5)95(138)120-84(58-93(134)135)107(150)127-51-31-40-88(127)102(145)118-80(54-69-46-50-111-59-69)99(142)116-78(36-27-29-48-110)106(149)128-62-73(130)57-90(128)103(146)119-81(55-70-60-113-76-34-24-22-32-74(70)76)100(143)115-77(35-26-28-47-109)97(140)121-83(105(148)125(8)89(38-12-10-2)108(151)124(87)7)56-71-61-126(63-94(136)137)86-39-25-23-33-75(71)86/h22-25,32-34,39,42-45,50,59-61,66-67,73,77-85,87-90,113,129-130H,9-21,26-31,35-38,40-41,46-49,51-58,62-65,109-110H2,1-8H3,(H,112,139)(H,114,131)(H,115,143)(H,116,142)(H,117,144)(H,118,145)(H,119,146)(H,120,138)(H,121,140)(H,122,141)(H,132,133)(H,134,135)(H,136,137)/t67-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88+,89-,90-/m0/s1
• InChIKey: FXWBGPDKBGJHGM-ICPFHYABSA-N
• XLogP: 4.90
• TPSA: 630.03 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2136.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid?

The IUPAC name of 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid (CID 158174660) is 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid.

What is the SMILES notation for 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid?

The canonical SMILES for 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic 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)NCCCCCCCCCCCCC(=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)N2CCC[C@@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid?

The InChIKey is FXWBGPDKBGJHGM-ICPFHYABSA-N. The full InChI is InChI=1S/C108H158N20O23S/c1-9-11-37-87-101(144)117-79(52-66(3)4)98(141)122-85(96(139)112-49-30-20-18-16-14-13-15-17-19-21-41-92(132)133)64-152-65-91(131)114-82(53-68-42-44-72(129)45-43-68)104(147)123(6)67(5)95(138)120-84(58-93(134)135)107(150)127-51-31-40-88(127)102(145)118-80(54-69-46-50-111-59-69)99(142)116-78(36-27-29-48-110)106(149)128-62-73(130)57-90(128)103(146)119-81(55-70-60-113-76-34-24-22-32-74(70)76)100(143)115-77(35-26-28-47-109)97(140)121-83(105(148)125(8)89(38-12-10-2)108(151)124(87)7)56-71-61-126(63-94(136)137)86-39-25-23-33-75(71)86/h22-25,32-34,39,42-45,50,59-61,66-67,73,77-85,87-90,113,129-130H,9-21,26-31,35-38,40-41,46-49,51-58,62-65,109-110H2,1-8H3,(H,112,139)(H,114,131)(H,115,143)(H,116,142)(H,117,144)(H,118,145)(H,119,146)(H,120,138)(H,121,140)(H,122,141)(H,132,133)(H,134,135)(H,136,137)/t67-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88+,89-,90-/m0/s1.

What are the key properties of 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid?

13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid has a molecular weight of 2136.64 g/mol, XLogP of 4.90, 42 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50S)-3,42-bis(4-aminobutyl)-33,36-dibutyl-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-6-(3H-pyrrol-4-ylmethyl)-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]tridecanoic acid is sourced from PubChem (CID 158174660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).