2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

C97H122N16O19S — CID 121390365

About 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (PubChem CID 121390365) has the molecular formula C97H122N16O19S and a molecular weight of 1848.20 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• PubChem CID: 121390365
• Molecular Formula: C97H122N16O19S
• Molecular Weight: 1848.20 g/mol
• Exact Mass: 1846.88
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2CCC[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](Cc2ccc(O)cc2)C(=O)N2CCC[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](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C97H122N16O19S/c1-9-10-32-78-96(131)113-44-23-34-77(113)91(126)105-72(52-83(118)119)89(124)108-84(58(4)5)97(132)110(7)79(49-60-26-16-12-17-27-60)92(127)106-74(48-63-37-41-66(115)42-38-63)94(129)112-43-22-33-76(112)90(125)104-71(51-64-53-99-68-31-21-20-30-67(64)68)88(123)103-70(46-62-35-39-65(114)40-36-62)87(122)102-69(45-57(2)3)86(121)107-75(85(120)100-54-81(98)116)55-133-56-82(117)101-73(47-59-24-14-11-15-25-59)93(128)111(8)80(95(130)109(78)6)50-61-28-18-13-19-29-61/h11-21,24-31,35-42,53,57-58,69-80,84,99,114-115H,9-10,22-23,32-34,43-52,54-56H2,1-8H3,(H2,98,116)(H,100,120)(H,101,117)(H,102,122)(H,103,123)(H,104,125)(H,105,126)(H,106,127)(H,107,121)(H,108,124)(H,118,119)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-/m0/s1
• InChIKey: HKTQCQBNQBKLSG-RWZDMUKXSA-N
• XLogP: 3.39
• TPSA: 500.09 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	1848.20
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (CID 121390365) is 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is CCCC[C@H]1C(=O)N2CCC[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](Cc2ccc(O)cc2)C(=O)N2CCC[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](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The InChIKey is HKTQCQBNQBKLSG-RWZDMUKXSA-N. The full InChI is InChI=1S/C97H122N16O19S/c1-9-10-32-78-96(131)113-44-23-34-77(113)91(126)105-72(52-83(118)119)89(124)108-84(58(4)5)97(132)110(7)79(49-60-26-16-12-17-27-60)92(127)106-74(48-63-37-41-66(115)42-38-63)94(129)112-43-22-33-76(112)90(125)104-71(51-64-53-99-68-31-21-20-30-67(64)68)88(123)103-70(46-62-35-39-65(114)40-36-62)87(122)102-69(45-57(2)3)86(121)107-75(85(120)100-54-81(98)116)55-133-56-82(117)101-73(47-59-24-14-11-15-25-59)93(128)111(8)80(95(130)109(78)6)50-61-28-18-13-19-29-61/h11-21,24-31,35-42,53,57-58,69-80,84,99,114-115H,9-10,22-23,32-34,43-52,54-56H2,1-8H3,(H2,98,116)(H,100,120)(H,101,117)(H,102,122)(H,103,123)(H,104,125)(H,105,126)(H,106,127)(H,107,121)(H,108,124)(H,118,119)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid has a molecular weight of 1848.20 g/mol, XLogP of 3.39, 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,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is sourced from PubChem (CID 121390365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).