3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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

C94H127N19O23S — CID 158345971

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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 158345971) has the molecular formula C94H127N19O23S and a molecular weight of 1923.23 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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: 158345971
• Molecular Formula: C94H127N19O23S
• Molecular Weight: 1923.23 g/mol
• Exact Mass: 1921.91
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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](CC(N)=O)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](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C94H127N19O23S/c1-8-10-21-72-87(128)102-64(28-32-81(120)121)85(126)108-71(76(115)30-31-78(96)117)50-137-51-80(119)101-68(39-53-24-26-59(136-7)27-25-53)90(131)109(4)52(3)83(124)106-70(45-79(97)118)93(134)112-38-16-23-73(112)88(129)105-67(40-54-35-37-98-46-54)86(127)103-65(29-33-82(122)123)92(133)113-49-58(114)44-75(113)89(130)104-66(41-56-47-99-62-19-14-12-17-60(56)62)77(116)43-55(34-36-95)84(125)107-69(42-57-48-100-63-20-15-13-18-61(57)63)91(132)111(6)74(22-11-9-2)94(135)110(72)5/h12-15,17-20,24-27,37,46-48,52,55,58,64-75,99-100,114H,8-11,16,21-23,28-36,38-45,49-51,95H2,1-7H3,(H2,96,117)(H2,97,118)(H,101,119)(H,102,128)(H,103,127)(H,104,130)(H,105,129)(H,106,124)(H,107,125)(H,108,126)(H,120,121)(H,122,123)/t52-,55+,58+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: GRSVERYXRAAXEY-XFXDIRDCSA-N
• XLogP: 0.26
• TPSA: 628.69 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	1923.23
LogP ≤ 5	0.26
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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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 158345971) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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](CC(N)=O)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](CCN)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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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 GRSVERYXRAAXEY-XFXDIRDCSA-N. The full InChI is InChI=1S/C94H127N19O23S/c1-8-10-21-72-87(128)102-64(28-32-81(120)121)85(126)108-71(76(115)30-31-78(96)117)50-137-51-80(119)101-68(39-53-24-26-59(136-7)27-25-53)90(131)109(4)52(3)83(124)106-70(45-79(97)118)93(134)112-38-16-23-73(112)88(129)105-67(40-54-35-37-98-46-54)86(127)103-65(29-33-82(122)123)92(133)113-49-58(114)44-75(113)89(130)104-66(41-56-47-99-62-19-14-12-17-60(56)62)77(116)43-55(34-36-95)84(125)107-69(42-57-48-100-63-20-15-13-18-61(57)63)91(132)111(6)74(22-11-9-2)94(135)110(72)5/h12-15,17-20,24-27,37,46-48,52,55,58,64-75,99-100,114H,8-11,16,21-23,28-36,38-45,49-51,95H2,1-7H3,(H2,96,117)(H2,97,118)(H,101,119)(H,102,128)(H,103,127)(H,104,130)(H,105,129)(H,106,124)(H,107,125)(H,108,126)(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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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 1923.23 g/mol, XLogP of 0.26, 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,42R,45S,48S,50R)-42-(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-3-(2-carboxyethyl)-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 158345971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).