3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

C87H120N22O20S — CID 134380432

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 134380432) has the molecular formula C87H120N22O20S and a molecular weight of 1826.12 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 134380432
• Molecular Formula: C87H120N22O20S
• Molecular Weight: 1826.12 g/mol
• Exact Mass: 1824.88
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(N)=O)CSCC(=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](Cc2cnc[nH]2)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)N[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H120N22O20S/c1-7-9-20-67-80(122)98-59(30-32-89)77(119)104-66(74(91)116)44-130-45-72(113)96-63(34-48-23-25-52(110)26-24-48)83(125)105(4)47(3)75(117)102-65(39-71(90)112)86(128)108-33-15-22-68(108)81(123)101-62(37-51-42-92-46-95-51)79(121)99-60(27-28-73(114)115)85(127)109-43-53(111)38-70(109)82(124)100-61(35-49-40-93-56-18-13-11-16-54(49)56)78(120)97-58(29-31-88)76(118)103-64(36-50-41-94-57-19-14-12-17-55(50)57)84(126)107(6)69(21-10-8-2)87(129)106(67)5/h11-14,16-19,23-26,40-42,46-47,53,58-70,93-94,110-111H,7-10,15,20-22,27-39,43-45,88-89H2,1-6H3,(H2,90,112)(H2,91,116)(H,92,95)(H,96,113)(H,97,120)(H,98,122)(H,99,121)(H,100,124)(H,101,123)(H,102,117)(H,103,118)(H,104,119)(H,114,115)/t47-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: PQHBLMIBIZUXPJ-SQMIVEEPSA-N
• XLogP: -2.78
• TPSA: 639.69 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.12
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	19
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,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 134380432) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(N)=O)CSCC(=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](Cc2cnc[nH]2)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)N[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,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The InChIKey is PQHBLMIBIZUXPJ-SQMIVEEPSA-N. The full InChI is InChI=1S/C87H120N22O20S/c1-7-9-20-67-80(122)98-59(30-32-89)77(119)104-66(74(91)116)44-130-45-72(113)96-63(34-48-23-25-52(110)26-24-48)83(125)105(4)47(3)75(117)102-65(39-71(90)112)86(128)108-33-15-22-68(108)81(123)101-62(37-51-42-92-46-95-51)79(121)99-60(27-28-73(114)115)85(127)109-43-53(111)38-70(109)82(124)100-61(35-49-40-93-56-18-13-11-16-54(49)56)78(120)97-58(29-31-88)76(118)103-64(36-50-41-94-57-19-14-12-17-55(50)57)84(126)107(6)69(21-10-8-2)87(129)106(67)5/h11-14,16-19,23-26,40-42,46-47,53,58-70,93-94,110-111H,7-10,15,20-22,27-39,43-45,88-89H2,1-6H3,(H2,90,112)(H2,91,116)(H,92,95)(H,96,113)(H,97,120)(H,98,122)(H,99,121)(H,100,124)(H,101,123)(H,102,117)(H,103,118)(H,104,119)(H,114,115)/t47-,53+,58-,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,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 1826.12 g/mol, XLogP of -2.78, 24 rotatable bonds, 19 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,45S,48S,50R)-30,42-bis(2-aminoethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-27-carbamoyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 134380432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).