2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

C94H115F3N16O19S — CID 163726950

About 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid (PubChem CID 163726950) has the molecular formula C94H115F3N16O19S and a molecular weight of 1862.11 g/mol. Its IUPAC name is 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid
• PubChem CID: 163726950
• Molecular Formula: C94H115F3N16O19S
• Molecular Weight: 1862.11 g/mol
• Exact Mass: 1860.82
• IUPAC Name: 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(C2=O)[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)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](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H115F3N16O19S/c1-12-13-28-73-92(130)109(8)52(6)82(120)103-69(45-79(118)119)88(126)108-81(51(4)5)94(132)111(10)75(40-54-22-16-14-17-23-54)89(127)106-71-42-58-31-34-61(115)44-74(58)113(91(71)129)53(7)83(121)102-68(43-59-46-99-65-27-21-20-26-62(59)65)87(125)105-67(38-56-29-32-60(114)33-30-56)86(124)104-66(35-50(2)3)85(123)107-72(84(122)100-47-77(98)116)48-133-49-78(117)101-70(39-57-36-63(95)80(97)64(96)37-57)90(128)112(11)76(93(131)110(73)9)41-55-24-18-15-19-25-55/h14-27,29-34,36-37,44,46,50-53,66-73,75-76,81,99,114-115H,12-13,28,35,38-43,45,47-49H2,1-11H3,(H2,98,116)(H,100,122)(H,101,117)(H,102,121)(H,103,120)(H,104,124)(H,105,125)(H,106,127)(H,107,123)(H,108,126)(H,118,119)/t52-,53-,66+,67+,68+,69+,70+,71+,72+,73+,75?,76+,81+/m1/s1
• InChIKey: KWKUEGANVWKLTN-DIZBLLFLSA-N
• XLogP: 3.41
• TPSA: 500.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.11
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

The IUPAC name of 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid (CID 163726950) is 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid.

What is the SMILES notation for 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

The canonical SMILES for 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(C2=O)[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)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](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

The InChIKey is KWKUEGANVWKLTN-DIZBLLFLSA-N. The full InChI is InChI=1S/C94H115F3N16O19S/c1-12-13-28-73-92(130)109(8)52(6)82(120)103-69(45-79(118)119)88(126)108-81(51(4)5)94(132)111(10)75(40-54-22-16-14-17-23-54)89(127)106-71-42-58-31-34-61(115)44-74(58)113(91(71)129)53(7)83(121)102-68(43-59-46-99-65-27-21-20-26-62(59)65)87(125)105-67(38-56-29-32-60(114)33-30-56)86(124)104-66(35-50(2)3)85(123)107-72(84(122)100-47-77(98)116)48-133-49-78(117)101-70(39-57-36-63(95)80(97)64(96)37-57)90(128)112(11)76(93(131)110(73)9)41-55-24-18-15-19-25-55/h14-27,29-34,36-37,44,46,50-53,66-73,75-76,81,99,114-115H,12-13,28,35,38-43,45,47-49H2,1-11H3,(H2,98,116)(H,100,122)(H,101,117)(H,102,121)(H,103,120)(H,104,124)(H,105,125)(H,106,127)(H,107,123)(H,108,126)(H,118,119)/t52-,53-,66+,67+,68+,69+,70+,71+,72+,73+,75?,76+,81+/m1/s1.

What are the key properties of 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?

2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid has a molecular weight of 1862.11 g/mol, XLogP of 3.41, 21 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,7S,10S,13R,16S,19S,22S,28R,31S,34S,37S,40R)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,13,14,17,20,40-hexamethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-[(3,4,5-trifluorophenyl)methyl]-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid is sourced from PubChem (CID 163726950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).