3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid

C93H115F3N16O19S — CID 130415791

About 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid

3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid (PubChem CID 130415791) has the molecular formula C93H115F3N16O19S and a molecular weight of 1850.10 g/mol. Its IUPAC name is 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid
• PubChem CID: 130415791
• Molecular Formula: C93H115F3N16O19S
• Molecular Weight: 1850.10 g/mol
• Exact Mass: 1848.82
• IUPAC Name: 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2cc(F)c(F)c(F)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C93H115F3N16O19S/c1-50(2)37-68-85(123)106-73(83(121)99-47-76(97)115)48-132-49-77(116)100-71(42-59-38-64(94)79(96)65(95)39-59)91(129)112(12)75(44-56-23-17-14-18-24-56)92(130)110(10)54(7)89(127)108(8)52(5)81(119)101-67(35-36-78(117)118)84(122)107-80(51(3)4)93(131)111(11)74(43-55-21-15-13-16-22-55)88(126)105-72(41-58-29-33-62(114)34-30-58)90(128)109(9)53(6)82(120)102-70(45-60-46-98-66-26-20-19-25-63(60)66)87(125)104-69(86(124)103-68)40-57-27-31-61(113)32-28-57/h13-34,38-39,46,50-54,67-75,80,98,113-114H,35-37,40-45,47-49H2,1-12H3,(H2,97,115)(H,99,121)(H,100,116)(H,101,119)(H,102,120)(H,103,124)(H,104,125)(H,105,126)(H,106,123)(H,107,122)(H,117,118)/t52-,53-,54+,67+,68+,69+,70+,71+,72+,73+,74+,75+,80+/m1/s1
• InChIKey: BJXGRWDOKUBXRZ-QHHGYIRGSA-N
• XLogP: 2.74
• TPSA: 500.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.10
LogP ≤ 5	2.74
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 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

The IUPAC name of 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid (CID 130415791) is 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid.

What is the SMILES notation for 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

The canonical SMILES for 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2cc(F)c(F)c(F)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

The InChIKey is BJXGRWDOKUBXRZ-QHHGYIRGSA-N. The full InChI is InChI=1S/C93H115F3N16O19S/c1-50(2)37-68-85(123)106-73(83(121)99-47-76(97)115)48-132-49-77(116)100-71(42-59-38-64(94)79(96)65(95)39-59)91(129)112(12)75(44-56-23-17-14-18-24-56)92(130)110(10)54(7)89(127)108(8)52(5)81(119)101-67(35-36-78(117)118)84(122)107-80(51(3)4)93(131)111(11)74(43-55-21-15-13-16-22-55)88(126)105-72(41-58-29-33-62(114)34-30-58)90(128)109(9)53(6)82(120)102-70(45-60-46-98-66-26-20-19-25-63(60)66)87(125)104-69(86(124)103-68)40-57-27-31-61(113)32-28-57/h13-34,38-39,46,50-54,67-75,80,98,113-114H,35-37,40-45,47-49H2,1-12H3,(H2,97,115)(H,99,121)(H,100,116)(H,101,119)(H,102,120)(H,103,124)(H,104,125)(H,105,126)(H,106,123)(H,107,122)(H,117,118)/t52-,53-,54+,67+,68+,69+,70+,71+,72+,73+,74+,75+,80+/m1/s1.

What are the key properties of 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid?

3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid has a molecular weight of 1850.10 g/mol, XLogP of 2.74, 21 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid is sourced from PubChem (CID 130415791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).