3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

C92H128N22O25 — CID 121277144

About 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (PubChem CID 121277144) has the molecular formula C92H128N22O25 and a molecular weight of 1942.16 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• PubChem CID: 121277144
• Molecular Formula: C92H128N22O25
• Molecular Weight: 1942.16 g/mol
• Exact Mass: 1940.94
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[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)CNCC(=O)N[C@@H](Cc2ccc(O)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](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H128N22O25/c1-9-11-21-68-85(132)101-59(30-32-77(122)123)82(129)108-66(80(127)99-43-75(96)120)42-97-44-76(121)100-63(35-50-25-27-53(115)28-26-50)88(135)109(6)49(5)79(126)105-65(40-74(95)119)90(137)113-33-17-24-69(113)86(133)102-58(29-31-72(93)117)81(128)106-62(34-48(3)4)91(138)114-46-54(116)38-71(114)87(134)104-60(36-51-41-98-57-20-15-13-18-55(51)57)83(130)103-61(39-73(94)118)84(131)107-64(89(136)111(8)70(22-12-10-2)92(139)110(68)7)37-52-45-112(47-78(124)125)67-23-16-14-19-56(52)67/h13-16,18-20,23,25-28,41,45,48-49,54,58-66,68-71,97-98,115-116H,9-12,17,21-22,24,29-40,42-44,46-47H2,1-8H3,(H2,93,117)(H2,94,118)(H2,95,119)(H2,96,120)(H,99,127)(H,100,121)(H,101,132)(H,102,133)(H,103,130)(H,104,134)(H,105,126)(H,106,128)(H,107,131)(H,108,129)(H,122,123)(H,124,125)/t49-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-/m0/s1
• InChIKey: CPFIULHTXUPZLR-KSDBKPELSA-N
• XLogP: -4.73
• TPSA: 712.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.16
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (CID 121277144) is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[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)CNCC(=O)N[C@@H](Cc2ccc(O)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](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The InChIKey is CPFIULHTXUPZLR-KSDBKPELSA-N. The full InChI is InChI=1S/C92H128N22O25/c1-9-11-21-68-85(132)101-59(30-32-77(122)123)82(129)108-66(80(127)99-43-75(96)120)42-97-44-76(121)100-63(35-50-25-27-53(115)28-26-50)88(135)109(6)49(5)79(126)105-65(40-74(95)119)90(137)113-33-17-24-69(113)86(133)102-58(29-31-72(93)117)81(128)106-62(34-48(3)4)91(138)114-46-54(116)38-71(114)87(134)104-60(36-51-41-98-57-20-15-13-18-55(51)57)83(130)103-61(39-73(94)118)84(131)107-64(89(136)111(8)70(22-12-10-2)92(139)110(68)7)37-52-45-112(47-78(124)125)67-23-16-14-19-56(52)67/h13-16,18-20,23,25-28,41,45,48-49,54,58-66,68-71,97-98,115-116H,9-12,17,21-22,24,29-40,42-44,46-47H2,1-8H3,(H2,93,117)(H2,94,118)(H2,95,119)(H2,96,120)(H,99,127)(H,100,121)(H,101,132)(H,102,133)(H,103,130)(H,104,134)(H,105,126)(H,106,128)(H,107,131)(H,108,129)(H,122,123)(H,124,125)/t49-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid has a molecular weight of 1942.16 g/mol, XLogP of -4.73, 29 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-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-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is sourced from PubChem (CID 121277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).