3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid

C90H124N18O24S — CID 158378893

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid (PubChem CID 158378893) has the molecular formula C90H124N18O24S and a molecular weight of 1874.15 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid
• PubChem CID: 158378893
• Molecular Formula: C90H124N18O24S
• Molecular Weight: 1874.15 g/mol
• Exact Mass: 1872.88
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-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)NCC(N)=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](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C90H124N18O24S/c1-9-11-22-68-84(126)98-61(30-32-76(116)117)82(124)103-67(80(122)95-44-73(92)112)46-133-47-74(113)96-63(35-50-25-27-54(109)28-26-50)86(128)104(6)49(5)78(120)99-65(40-77(118)119)88(130)107-33-17-24-69(107)85(127)102-66(41-91)83(125)100-62(34-48(3)4)89(131)108-45-55(110)39-71(108)72(111)38-51(36-52-42-93-58-20-15-13-18-56(52)58)79(121)97-60(29-31-75(114)115)81(123)101-64(37-53-43-94-59-21-16-14-19-57(53)59)87(129)106(8)70(23-12-10-2)90(132)105(68)7/h13-16,18-21,25-28,42-43,48-49,51,55,60-71,93-94,109-110H,9-12,17,22-24,29-41,44-47,91H2,1-8H3,(H2,92,112)(H,95,122)(H,96,113)(H,97,121)(H,98,126)(H,99,120)(H,100,125)(H,101,123)(H,102,127)(H,103,124)(H,114,115)(H,116,117)(H,118,119)/t49-,51+,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: GVNSTJFGCTZKIR-ATKQYONVSA-N
• XLogP: -0.77
• TPSA: 633.57 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.15
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid (CID 158378893) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-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)NCC(N)=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](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=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,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid?

The InChIKey is GVNSTJFGCTZKIR-ATKQYONVSA-N. The full InChI is InChI=1S/C90H124N18O24S/c1-9-11-22-68-84(126)98-61(30-32-76(116)117)82(124)103-67(80(122)95-44-73(92)112)46-133-47-74(113)96-63(35-50-25-27-54(109)28-26-50)86(128)104(6)49(5)78(120)99-65(40-77(118)119)88(130)107-33-17-24-69(107)85(127)102-66(41-91)83(125)100-62(34-48(3)4)89(131)108-45-55(110)39-71(108)72(111)38-51(36-52-42-93-58-20-15-13-18-56(52)58)79(121)97-60(29-31-75(114)115)81(123)101-64(37-53-43-94-59-21-16-14-19-57(53)59)87(129)106(8)70(23-12-10-2)90(132)105(68)7/h13-16,18-21,25-28,42-43,48-49,51,55,60-71,93-94,109-110H,9-12,17,22-24,29-41,44-47,91H2,1-8H3,(H2,92,112)(H,95,122)(H,96,113)(H,97,121)(H,98,126)(H,99,120)(H,100,125)(H,101,123)(H,102,127)(H,103,124)(H,114,115)(H,116,117)(H,118,119)/t49-,51+,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid has a molecular weight of 1874.15 g/mol, XLogP of -0.77, 26 rotatable bonds, 18 hydrogen bond donors, and 23 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,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]propanoic acid is sourced from PubChem (CID 158378893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).