2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid

C89H108N14O19S — CID 158638794

About 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid

2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid (PubChem CID 158638794) has the molecular formula C89H108N14O19S and a molecular weight of 1709.99 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid
• PubChem CID: 158638794
• Molecular Formula: C89H108N14O19S
• Molecular Weight: 1709.99 g/mol
• Exact Mass: 1708.76
• IUPAC Name: 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)C[C@@H](CC(=O)O)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C89H108N14O19S/c1-8-9-29-72-88(121)99(3)50-65(106)43-61(46-80(112)113)82(115)93-49-79(111)101(5)73(41-56-23-15-11-16-24-56)85(118)97-69(40-59-32-36-64(105)37-33-59)86(119)100(4)51-77(109)95-68(44-62-47-91-67-28-20-19-27-66(62)67)75(107)45-60(38-58-30-34-63(104)35-31-58)83(116)94-54(2)81(114)98-71(84(117)92-48-76(90)108)52-123-53-78(110)96-70(39-55-21-13-10-14-22-55)87(120)103(7)74(89(122)102(72)6)42-57-25-17-12-18-26-57/h10-28,30-37,47,54,60-61,68-74,91,104-105H,8-9,29,38-46,48-53H2,1-7H3,(H2,90,108)(H,92,117)(H,93,115)(H,94,116)(H,95,109)(H,96,110)(H,97,118)(H,98,114)(H,112,113)/t54-,60+,61-,68-,69-,70-,71-,72-,73-,74-/m0/s1
• InChIKey: IACNSGCRGSGQQR-AZPIFHFNSA-N
• XLogP: 2.46
• TPSA: 476.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.99
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid (CID 158638794) is 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid is CCCC[C@H]1C(=O)N(C)CC(=O)C[C@@H](CC(=O)O)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid?

The InChIKey is IACNSGCRGSGQQR-AZPIFHFNSA-N. The full InChI is InChI=1S/C89H108N14O19S/c1-8-9-29-72-88(121)99(3)50-65(106)43-61(46-80(112)113)82(115)93-49-79(111)101(5)73(41-56-23-15-11-16-24-56)85(118)97-69(40-59-32-36-64(105)37-33-59)86(119)100(4)51-77(109)95-68(44-62-47-91-67-28-20-19-27-66(62)67)75(107)45-60(38-58-30-34-63(104)35-31-58)83(116)94-54(2)81(114)98-71(84(117)92-48-76(90)108)52-123-53-78(110)96-70(39-55-21-13-10-14-22-55)87(120)103(7)74(89(122)102(72)6)42-57-25-17-12-18-26-57/h10-28,30-37,47,54,60-61,68-74,91,104-105H,8-9,29,38-46,48-53H2,1-7H3,(H2,90,108)(H,92,117)(H,93,115)(H,94,116)(H,95,109)(H,96,110)(H,97,118)(H,98,114)(H,112,113)/t54-,60+,61-,68-,69-,70-,71-,72-,73-,74-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid?

2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid has a molecular weight of 1709.99 g/mol, XLogP of 2.46, 20 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,17S,23S,26S,32S,35R,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28,38-hexamethyl-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1-thia-4,7,10,13,19,22,25,28,31,37,40-undecazacyclodotetracont-17-yl]acetic acid is sourced from PubChem (CID 158638794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).