3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid

C88H123N17O24S — CID 158585698

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid (PubChem CID 158585698) has the molecular formula C88H123N17O24S and a molecular weight of 1835.11 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid
• PubChem CID: 158585698
• Molecular Formula: C88H123N17O24S
• Molecular Weight: 1835.11 g/mol
• Exact Mass: 1833.86
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-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)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](CO)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](CO)C(=O)N[C@@H](CC2CNc3ccccc32)C(=O)N1C
• InChI: InChI=1S/C88H123N17O24S/c1-9-11-22-67-82(123)94-59(29-30-74(113)114)79(120)100-66(78(119)92-41-72(89)111)45-130-46-73(112)93-61(33-49-25-27-53(108)28-26-49)84(125)101(6)48(5)76(117)95-63(38-75(115)116)86(127)104-31-17-24-68(104)83(124)99-65(44-107)81(122)96-60(32-47(3)4)87(128)105-42-54(109)37-70(105)71(110)36-50(34-51-39-90-57-20-15-13-18-55(51)57)77(118)98-64(43-106)80(121)97-62(35-52-40-91-58-21-16-14-19-56(52)58)85(126)103(8)69(23-12-10-2)88(129)102(67)7/h13-16,18-21,25-28,39,47-48,50,52,54,59-70,90-91,106-109H,9-12,17,22-24,29-38,40-46H2,1-8H3,(H2,89,111)(H,92,119)(H,93,112)(H,94,123)(H,95,117)(H,96,122)(H,97,121)(H,98,118)(H,99,124)(H,100,120)(H,113,114)(H,115,116)/t48-,50+,52?,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: HTUJIJWJRGUXHI-ILIGULEOSA-N
• XLogP: -1.74
• TPSA: 606.95 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.11
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	18
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,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid (CID 158585698) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-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)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-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)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](CO)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](CO)C(=O)N[C@@H](CC2CNc3ccccc32)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid?

The InChIKey is HTUJIJWJRGUXHI-ILIGULEOSA-N. The full InChI is InChI=1S/C88H123N17O24S/c1-9-11-22-67-82(123)94-59(29-30-74(113)114)79(120)100-66(78(119)92-41-72(89)111)45-130-46-73(112)93-61(33-49-25-27-53(108)28-26-49)84(125)101(6)48(5)76(117)95-63(38-75(115)116)86(127)104-31-17-24-68(104)83(124)99-65(44-107)81(122)96-60(32-47(3)4)87(128)105-42-54(109)37-70(105)71(110)36-50(34-51-39-90-57-20-15-13-18-55(51)57)77(118)98-64(43-106)80(121)97-62(35-52-40-91-58-21-16-14-19-56(52)58)85(126)103(8)69(23-12-10-2)88(129)102(67)7/h13-16,18-21,25-28,39,47-48,50,52,54,59-70,90-91,106-109H,9-12,17,22-24,29-38,40-46H2,1-8H3,(H2,89,111)(H,92,119)(H,93,112)(H,94,123)(H,95,117)(H,96,122)(H,97,121)(H,98,118)(H,99,124)(H,100,120)(H,113,114)(H,115,116)/t48-,50+,52?,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

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

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid has a molecular weight of 1835.11 g/mol, XLogP of -1.74, 24 rotatable bonds, 18 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,45R,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-15-(carboxymethyl)-39-(2,3-dihydro-1H-indol-3-ylmethyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(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-30-yl]propanoic acid is sourced from PubChem (CID 158585698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).