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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid

C97H119F3N16O22S — CID 130419472

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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid (PubChem CID 130419472) has the molecular formula C97H119F3N16O22S and a molecular weight of 1950.17 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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid
• PubChem CID: 130419472
• Molecular Formula: C97H119F3N16O22S
• Molecular Weight: 1950.17 g/mol
• Exact Mass: 1948.84
• 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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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(OC)cc2)C(=O)N2CCOC[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/C97H119F3N16O22S/c1-9-10-25-75-96(134)116-50-62(118)46-77(116)91(129)108-71(47-82(121)122)89(127)111-84(54(2)3)97(135)113(5)76(43-55-19-13-11-14-20-55)90(128)109-73(41-58-28-32-63(137-8)33-29-58)94(132)115-35-37-138-51-79(115)92(130)107-70(45-60-48-102-67-24-18-17-23-64(60)67)88(126)106-69(40-57-26-30-61(117)31-27-57)87(125)105-68(34-36-136-7)86(124)110-74(85(123)103-49-80(101)119)52-139-53-81(120)104-72(42-59-38-65(98)83(100)66(99)39-59)93(131)114(6)78(95(133)112(75)4)44-56-21-15-12-16-22-56/h11-24,26-33,38-39,48,54,62,68-79,84,102,117-118H,9-10,25,34-37,40-47,49-53H2,1-8H3,(H2,101,119)(H,103,123)(H,104,120)(H,105,125)(H,106,126)(H,107,130)(H,108,129)(H,109,128)(H,110,124)(H,111,127)(H,121,122)/t62-,68+,69+,70+,71+,72+,73+,74+,75+,76?,77-,78+,79-,84+/m1/s1
• InChIKey: CXBKRZAXXSOZCY-NNWGOSGJSA-N
• XLogP: 1.31
• TPSA: 527.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.17
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	14
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-[(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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid (CID 130419472) 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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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(OC)cc2)C(=O)N2CCOC[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-[(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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid?

The InChIKey is CXBKRZAXXSOZCY-NNWGOSGJSA-N. The full InChI is InChI=1S/C97H119F3N16O22S/c1-9-10-25-75-96(134)116-50-62(118)46-77(116)91(129)108-71(47-82(121)122)89(127)111-84(54(2)3)97(135)113(5)76(43-55-19-13-11-14-20-55)90(128)109-73(41-58-28-32-63(137-8)33-29-58)94(132)115-35-37-138-51-79(115)92(130)107-70(45-60-48-102-67-24-18-17-23-64(60)67)88(126)106-69(40-57-26-30-61(117)31-27-57)87(125)105-68(34-36-136-7)86(124)110-74(85(123)103-49-80(101)119)52-139-53-81(120)104-72(42-59-38-65(98)83(100)66(99)39-59)93(131)114(6)78(95(133)112(75)4)44-56-21-15-12-16-22-56/h11-24,26-33,38-39,48,54,62,68-79,84,102,117-118H,9-10,25,34-37,40-47,49-53H2,1-8H3,(H2,101,119)(H,103,123)(H,104,120)(H,105,125)(H,106,126)(H,107,130)(H,108,129)(H,109,128)(H,110,124)(H,111,127)(H,121,122)/t62-,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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid has a molecular weight of 1950.17 g/mol, XLogP of 1.31, 25 rotatable bonds, 14 hydrogen bond donors, and 22 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-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-12-yl]acetic acid is sourced from PubChem (CID 130419472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).