3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

C93H117F4N17O22S — CID 130416178

About 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (PubChem CID 130416178) has the molecular formula C93H117F4N17O22S and a molecular weight of 1933.11 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• PubChem CID: 130416178
• Molecular Formula: C93H117F4N17O22S
• Molecular Weight: 1933.11 g/mol
• Exact Mass: 1931.82
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCOC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C
• InChI: InChI=1S/C93H117F4N17O22S/c1-7-8-21-70-92(134)114-46-58(116)42-72(114)87(129)107-67(43-78(121)122)85(127)109-80(50(2)3)93(135)111(5)71(39-51-16-10-9-11-17-51)86(128)104-64(30-31-77(119)120)90(132)113-33-34-136-47-74(113)88(130)106-66(41-55-44-100-62-19-13-12-18-59(55)62)84(126)105-65(37-52-24-28-57(115)29-25-52)83(125)103-63(20-14-15-32-98)82(124)108-69(81(123)101-45-75(99)117)48-137-49-76(118)102-68(38-54-35-60(95)79(97)61(96)36-54)89(131)112(6)73(91(133)110(70)4)40-53-22-26-56(94)27-23-53/h9-13,16-19,22-29,35-36,44,50,58,63-74,80,100,115-116H,7-8,14-15,20-21,30-34,37-43,45-49,98H2,1-6H3,(H2,99,117)(H,101,123)(H,102,118)(H,103,125)(H,104,128)(H,105,126)(H,106,130)(H,107,129)(H,108,124)(H,109,127)(H,119,120)(H,121,122)/t58-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73+,74-,80+/m1/s1
• InChIKey: OTFJOUIPDNDGTH-HBVNRBIVSA-N
• XLogP: 0.15
• TPSA: 572.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.11
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (CID 130416178) is 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCOC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The InChIKey is OTFJOUIPDNDGTH-HBVNRBIVSA-N. The full InChI is InChI=1S/C93H117F4N17O22S/c1-7-8-21-70-92(134)114-46-58(116)42-72(114)87(129)107-67(43-78(121)122)85(127)109-80(50(2)3)93(135)111(5)71(39-51-16-10-9-11-17-51)86(128)104-64(30-31-77(119)120)90(132)113-33-34-136-47-74(113)88(130)106-66(41-55-44-100-62-19-13-12-18-59(55)62)84(126)105-65(37-52-24-28-57(115)29-25-52)83(125)103-63(20-14-15-32-98)82(124)108-69(81(123)101-45-75(99)117)48-137-49-76(118)102-68(38-54-35-60(95)79(97)61(96)36-54)89(131)112(6)73(91(133)110(70)4)40-53-22-26-56(94)27-23-53/h9-13,16-19,22-29,35-36,44,50,58,63-74,80,100,115-116H,7-8,14-15,20-21,30-34,37-43,45-49,98H2,1-6H3,(H2,99,117)(H,101,123)(H,102,118)(H,103,125)(H,104,128)(H,105,126)(H,106,130)(H,107,129)(H,108,124)(H,109,127)(H,119,120)(H,121,122)/t58-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73+,74-,80+/m1/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid has a molecular weight of 1933.11 g/mol, XLogP of 0.15, 26 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is sourced from PubChem (CID 130416178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).