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

C94H129N19O22S — CID 158557698

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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 158557698) has the molecular formula C94H129N19O22S and a molecular weight of 1909.24 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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: 158557698
• Molecular Formula: C94H129N19O22S
• Molecular Weight: 1909.24 g/mol
• Exact Mass: 1907.93
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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](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](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C94H129N19O22S/c1-8-10-21-73-87(127)102-65(28-32-81(119)120)85(125)108-72(77(115)30-31-79(97)117)51-136-52-80(118)101-70(41-54-24-26-60(135-7)27-25-54)90(130)109(4)53(3)83(123)103-67(35-38-96)92(132)112-40-16-23-74(112)88(128)106-69(42-55-36-39-98-47-55)86(126)104-66(29-33-82(121)122)93(133)113-50-59(114)46-76(113)89(129)105-68(43-57-48-99-63-19-14-12-17-61(57)63)78(116)45-56(34-37-95)84(124)107-71(44-58-49-100-64-20-15-13-18-62(58)64)91(131)111(6)75(22-11-9-2)94(134)110(73)5/h12-15,17-20,24-27,39,47-49,53,56,59,65-76,99-100,114H,8-11,16,21-23,28-38,40-46,50-52,95-96H2,1-7H3,(H2,97,117)(H,101,118)(H,102,127)(H,103,123)(H,104,126)(H,105,129)(H,106,128)(H,107,124)(H,108,125)(H,119,120)(H,121,122)/t53-,56+,59+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: HQMLZNZDZLJLLF-HKQUCHCZSA-N
• XLogP: 0.73
• TPSA: 611.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.24
LogP ≤ 5	0.73
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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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 158557698) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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](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](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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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 HQMLZNZDZLJLLF-HKQUCHCZSA-N. The full InChI is InChI=1S/C94H129N19O22S/c1-8-10-21-73-87(127)102-65(28-32-81(119)120)85(125)108-72(77(115)30-31-79(97)117)51-136-52-80(118)101-70(41-54-24-26-60(135-7)27-25-54)90(130)109(4)53(3)83(123)103-67(35-38-96)92(132)112-40-16-23-74(112)88(128)106-69(42-55-36-39-98-47-55)86(126)104-66(29-33-82(121)122)93(133)113-50-59(114)46-76(113)89(129)105-68(43-57-48-99-63-19-14-12-17-61(57)63)78(116)45-56(34-37-95)84(124)107-71(44-58-49-100-64-20-15-13-18-62(58)64)91(131)111(6)75(22-11-9-2)94(134)110(73)5/h12-15,17-20,24-27,39,47-49,53,56,59,65-76,99-100,114H,8-11,16,21-23,28-38,40-46,50-52,95-96H2,1-7H3,(H2,97,117)(H,101,118)(H,102,127)(H,103,123)(H,104,126)(H,105,129)(H,106,128)(H,107,124)(H,108,125)(H,119,120)(H,121,122)/t53-,56+,59+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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 1909.24 g/mol, XLogP of 0.73, 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)-15,42-bis(2-aminoethyl)-27-(4-amino-4-oxobutanoyl)-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 158557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).