2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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

C97H119F3N16O20S — CID 163488780

About 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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 163488780) has the molecular formula C97H119F3N16O20S and a molecular weight of 1918.17 g/mol. Its IUPAC name is 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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: 163488780
• Molecular Formula: C97H119F3N16O20S
• Molecular Weight: 1918.17 g/mol
• Exact Mass: 1916.85
• IUPAC Name: 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(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](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C97H119F3N16O20S/c1-9-10-26-76-96(135)116-50-63(119)46-78(116)92(131)108-71(47-82(122)123)89(128)111-84(54(4)5)97(136)113(7)77(43-55-20-13-11-14-21-55)91(130)109-73(41-58-30-34-62(118)35-31-58)94(133)115-36-19-27-75(115)90(129)107-70(45-60-48-102-67-25-18-17-24-64(60)67)88(127)106-69(40-57-28-32-61(117)33-29-57)87(126)105-68(37-53(2)3)86(125)110-74(85(124)103-49-80(101)120)51-137-52-81(121)104-72(42-59-38-65(98)83(100)66(99)39-59)93(132)114(8)79(95(134)112(76)6)44-56-22-15-12-16-23-56/h11-18,20-25,28-35,38-39,48,53-54,63,68-79,84,102,117-119H,9-10,19,26-27,36-37,40-47,49-52H2,1-8H3,(H2,101,120)(H,103,124)(H,104,121)(H,105,126)(H,106,127)(H,107,129)(H,108,131)(H,109,130)(H,110,125)(H,111,128)(H,122,123)/t63-,68+,69+,70+,71+,72+,73+,74+,75-,76+,77?,78-,79+,84+/m1/s1
• InChIKey: CKUWYCFKQKHPRJ-AUZYWXJXSA-N
• XLogP: 2.78
• TPSA: 520.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.17
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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 163488780) is 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(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](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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 CKUWYCFKQKHPRJ-AUZYWXJXSA-N. The full InChI is InChI=1S/C97H119F3N16O20S/c1-9-10-26-76-96(135)116-50-63(119)46-78(116)92(131)108-71(47-82(122)123)89(128)111-84(54(4)5)97(136)113(7)77(43-55-20-13-11-14-21-55)91(130)109-73(41-58-30-34-62(118)35-31-58)94(133)115-36-19-27-75(115)90(129)107-70(45-60-48-102-67-25-18-17-24-64(60)67)88(127)106-69(40-57-28-32-61(117)33-29-57)87(126)105-68(37-53(2)3)86(125)110-74(85(124)103-49-80(101)120)51-137-52-81(121)104-72(42-59-38-65(98)83(100)66(99)39-59)93(132)114(8)79(95(134)112(76)6)44-56-22-15-12-16-23-56/h11-18,20-25,28-35,38-39,48,53-54,63,68-79,84,102,117-119H,9-10,19,26-27,36-37,40-47,49-52H2,1-8H3,(H2,101,120)(H,103,124)(H,104,121)(H,105,126)(H,106,127)(H,107,129)(H,108,131)(H,109,130)(H,110,125)(H,111,128)(H,122,123)/t63-,68+,69+,70+,71+,72+,73+,74+,75-,76+,77?,78-,79+,84+/m1/s1.

What are the key properties of 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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 1918.17 g/mol, XLogP of 2.78, 23 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-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-27-[(3,4,5-trifluorophenyl)methyl]-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 163488780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).