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

C93H119F4N17O18S — CID 130416166

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

2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid (PubChem CID 130416166) has the molecular formula C93H119F4N17O18S and a molecular weight of 1871.13 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid
• PubChem CID: 130416166
• Molecular Formula: C93H119F4N17O18S
• Molecular Weight: 1871.13 g/mol
• Exact Mass: 1869.86
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC[C@@H]2C(=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](Cc2ccc(F)cc2)C(=O)N1C
• InChI: InChI=1S/C93H119F4N17O18S/c1-9-10-23-73-92(131)114-37-18-25-72(114)86(125)103-64(34-35-98)82(121)109-80(52(4)5)93(132)111(7)74(43-53-19-12-11-13-20-53)88(127)107-69(46-78(118)119)90(129)113-36-17-16-24-71(113)87(126)106-67(45-57-47-100-63-22-15-14-21-60(57)63)85(124)105-66(41-54-28-32-59(115)33-29-54)84(123)104-65(38-51(2)3)83(122)108-70(81(120)101-48-76(99)116)49-133-50-77(117)102-68(42-56-39-61(95)79(97)62(96)40-56)89(128)112(8)75(91(130)110(73)6)44-55-26-30-58(94)31-27-55/h11-15,19-22,26-33,39-40,47,51-52,64-75,80,100,115H,9-10,16-18,23-25,34-38,41-46,48-50,98H2,1-8H3,(H2,99,116)(H,101,120)(H,102,117)(H,103,125)(H,104,123)(H,105,124)(H,106,126)(H,107,127)(H,108,122)(H,109,121)(H,118,119)/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,80-/m0/s1
• InChIKey: YRYUDAFAWXNHLE-GZRZEDSXSA-N
• XLogP: 2.74
• TPSA: 505.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.13
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 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid (CID 130416166) is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC[C@@H]2C(=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](Cc2ccc(F)cc2)C(=O)N1C.

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

The InChIKey is YRYUDAFAWXNHLE-GZRZEDSXSA-N. The full InChI is InChI=1S/C93H119F4N17O18S/c1-9-10-23-73-92(131)114-37-18-25-72(114)86(125)103-64(34-35-98)82(121)109-80(52(4)5)93(132)111(7)74(43-53-19-12-11-13-20-53)88(127)107-69(46-78(118)119)90(129)113-36-17-16-24-71(113)87(126)106-67(45-57-47-100-63-22-15-14-21-60(57)63)85(124)105-66(41-54-28-32-59(115)33-29-54)84(123)104-65(38-51(2)3)83(122)108-70(81(120)101-48-76(99)116)49-133-50-77(117)102-68(42-56-39-61(95)79(97)62(96)40-56)89(128)112(8)75(91(130)110(73)6)44-55-26-30-58(94)31-27-55/h11-15,19-22,26-33,39-40,47,51-52,64-75,80,100,115H,9-10,16-18,23-25,34-38,41-46,48-50,98H2,1-8H3,(H2,99,116)(H,101,120)(H,102,117)(H,103,125)(H,104,123)(H,105,124)(H,106,126)(H,107,127)(H,108,122)(H,109,121)(H,118,119)/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,80-/m0/s1.

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

2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid has a molecular weight of 1871.13 g/mol, XLogP of 2.74, 23 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-12-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]acetic acid is sourced from PubChem (CID 130416166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).