3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

C94H126N18O24S — CID 149038237

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (PubChem CID 149038237) has the molecular formula C94H126N18O24S and a molecular weight of 1924.21 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• PubChem CID: 149038237
• Molecular Formula: C94H126N18O24S
• Molecular Weight: 1924.21 g/mol
• Exact Mass: 1922.89
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)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)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C94H126N18O24S/c1-8-10-21-72-87(128)101-64(28-32-80(118)119)85(126)107-71(76(114)30-31-78(96)116)50-137-51-79(117)100-69(39-53-24-26-59(136-7)27-25-53)90(131)108(4)52(3)83(124)102-66(34-36-95)92(133)111-38-16-23-73(111)88(129)105-68(40-54-35-37-97-46-54)86(127)103-65(29-33-81(120)121)93(134)112-49-58(113)45-75(112)89(130)104-67(41-56-47-98-62-19-14-12-17-60(56)62)77(115)43-55(44-82(122)123)84(125)106-70(42-57-48-99-63-20-15-13-18-61(57)63)91(132)110(6)74(22-11-9-2)94(135)109(72)5/h12-15,17-20,24-27,37,46-48,52,55,58,64-75,98-99,113H,8-11,16,21-23,28-36,38-45,49-51,95H2,1-7H3,(H2,96,116)(H,100,117)(H,101,128)(H,102,124)(H,103,127)(H,104,130)(H,105,129)(H,106,125)(H,107,126)(H,118,119)(H,120,121)(H,122,123)/t52-,55-,58+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: QHAYVSMDGVRBGL-SCDCTYDOSA-N
• XLogP: 0.86
• TPSA: 622.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.21
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (CID 149038237) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)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)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The InChIKey is QHAYVSMDGVRBGL-SCDCTYDOSA-N. The full InChI is InChI=1S/C94H126N18O24S/c1-8-10-21-72-87(128)101-64(28-32-80(118)119)85(126)107-71(76(114)30-31-78(96)116)50-137-51-79(117)100-69(39-53-24-26-59(136-7)27-25-53)90(131)108(4)52(3)83(124)102-66(34-36-95)92(133)111-38-16-23-73(111)88(129)105-68(40-54-35-37-97-46-54)86(127)103-65(29-33-81(120)121)93(134)112-49-58(113)45-75(112)89(130)104-67(41-56-47-98-62-19-14-12-17-60(56)62)77(115)43-55(44-82(122)123)84(125)106-70(42-57-48-99-63-20-15-13-18-61(57)63)91(132)110(6)74(22-11-9-2)94(135)109(72)5/h12-15,17-20,24-27,37,46-48,52,55,58,64-75,98-99,113H,8-11,16,21-23,28-36,38-45,49-51,95H2,1-7H3,(H2,96,116)(H,100,117)(H,101,128)(H,102,124)(H,103,127)(H,104,130)(H,105,129)(H,106,125)(H,107,126)(H,118,119)(H,120,121)(H,122,123)/t52-,55-,58+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid has a molecular weight of 1924.21 g/mol, XLogP of 0.86, 29 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-3-(2-carboxyethyl)-42-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is sourced from PubChem (CID 149038237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).