2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid

C92H118F3N17O21S — CID 130420014

About 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid

2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid (PubChem CID 130420014) has the molecular formula C92H118F3N17O21S and a molecular weight of 1887.11 g/mol. Its IUPAC name is 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid
• PubChem CID: 130420014
• Molecular Formula: C92H118F3N17O21S
• Molecular Weight: 1887.11 g/mol
• Exact Mass: 1885.84
• IUPAC Name: 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2CCOC[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](CCCN)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCOC)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/C92H118F3N17O21S/c1-8-9-26-70-91(130)111-33-35-133-48-74(111)87(126)105-67(44-77(117)118)84(123)107-79(51(2)3)92(131)109(5)71(40-52-19-12-10-13-20-52)85(124)102-64(25-18-32-96)89(128)112-47-58(114)43-72(112)86(125)104-66(42-56-45-98-62-24-17-16-23-59(56)62)83(122)103-65(38-54-27-29-57(113)30-28-54)82(121)101-63(31-34-132-7)81(120)106-69(80(119)99-46-75(97)115)49-134-50-76(116)100-68(39-55-36-60(93)78(95)61(94)37-55)88(127)110(6)73(90(129)108(70)4)41-53-21-14-11-15-22-53/h10-17,19-24,27-30,36-37,45,51,58,63-74,79,98,113-114H,8-9,18,25-26,31-35,38-44,46-50,96H2,1-7H3,(H2,97,115)(H,99,119)(H,100,116)(H,101,121)(H,102,124)(H,103,122)(H,104,125)(H,105,126)(H,106,120)(H,107,123)(H,117,118)/t58-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73+,74-,79+/m1/s1
• InChIKey: AXACWULCEXLKSO-AICQQFJZSA-N
• XLogP: -0.20
• TPSA: 544.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.11
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid (CID 130420014) is 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid is CCCC[C@H]1C(=O)N2CCOC[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](CCCN)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCOC)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-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid?

The InChIKey is AXACWULCEXLKSO-AICQQFJZSA-N. The full InChI is InChI=1S/C92H118F3N17O21S/c1-8-9-26-70-91(130)111-33-35-133-48-74(111)87(126)105-67(44-77(117)118)84(123)107-79(51(2)3)92(131)109(5)71(40-52-19-12-10-13-20-52)85(124)102-64(25-18-32-96)89(128)112-47-58(114)43-72(112)86(125)104-66(42-56-45-98-62-24-17-16-23-59(56)62)83(122)103-65(38-54-27-29-57(113)30-28-54)82(121)101-63(31-34-132-7)81(120)106-69(80(119)99-46-75(97)115)49-134-50-76(116)100-68(39-55-36-60(93)78(95)61(94)37-55)88(127)110(6)73(90(129)108(70)4)41-53-21-14-11-15-22-53/h10-17,19-24,27-30,36-37,45,51,58,63-74,79,98,113-114H,8-9,18,25-26,31-35,38-44,46-50,96H2,1-7H3,(H2,97,115)(H,99,119)(H,100,116)(H,101,121)(H,102,124)(H,103,122)(H,104,125)(H,105,126)(H,106,120)(H,107,123)(H,117,118)/t58-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73+,74-,79+/m1/s1.

What are the key properties of 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid?

2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid has a molecular weight of 1887.11 g/mol, XLogP of -0.20, 25 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,10S,13S,17R,19R,22S,25S,28S,31R,37S,40S,43S)-31-[(2-amino-2-oxoethyl)carbamoyl]-13-(3-aminopropyl)-10,40-dibenzyl-43-butyl-17-hydroxy-25-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-28-(2-methoxyethyl)-9,39,42-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-7-propan-2-yl-37-[(3,4,5-trifluorophenyl)methyl]-48-oxa-33-thia-3,6,9,12,15,21,24,27,30,36,39,42,45-tridecazatricyclo[43.4.0.015,19]nonatetracontan-4-yl]acetic acid is sourced from PubChem (CID 130420014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).