2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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

C96H117F3N16O22S — CID 130420214

About 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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 130420214) has the molecular formula C96H117F3N16O22S and a molecular weight of 1936.14 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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: 130420214
• Molecular Formula: C96H117F3N16O22S
• Molecular Weight: 1936.14 g/mol
• Exact Mass: 1934.82
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)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)NC(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/C96H117F3N16O22S/c1-8-9-24-74-95(134)115-49-62(118)45-76(115)90(129)107-70(46-81(121)122)88(127)110-83(53(2)3)96(135)112(5)75(42-54-18-12-10-13-19-54)89(128)108-72(40-57-27-31-61(117)32-28-57)93(132)114-34-36-137-50-78(114)91(130)106-69(44-59-47-101-66-23-17-16-22-63(59)66)87(126)105-68(39-56-25-29-60(116)30-26-56)86(125)104-67(33-35-136-7)85(124)109-73(84(123)102-48-79(100)119)51-138-52-80(120)103-71(41-58-37-64(97)82(99)65(98)38-58)92(131)113(6)77(94(133)111(74)4)43-55-20-14-11-15-21-55/h10-23,25-32,37-38,47,53,62,67-78,83,101,116-118H,8-9,24,33-36,39-46,48-52H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,130)(H,107,129)(H,108,128)(H,109,124)(H,110,127)(H,121,122)/t62-,67+,68+,69+,70+,71+,72+,73?,74+,75+,76-,77+,78-,83+/m1/s1
• InChIKey: UWGMIYYKSJWWER-GIXDXOHASA-N
• XLogP: 1.01
• TPSA: 538.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.14
LogP ≤ 5	1.01
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-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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 130420214) is 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)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)NC(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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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 UWGMIYYKSJWWER-GIXDXOHASA-N. The full InChI is InChI=1S/C96H117F3N16O22S/c1-8-9-24-74-95(134)115-49-62(118)45-76(115)90(129)107-70(46-81(121)122)88(127)110-83(53(2)3)96(135)112(5)75(42-54-18-12-10-13-19-54)89(128)108-72(40-57-27-31-61(117)32-28-57)93(132)114-34-36-137-50-78(114)91(130)106-69(44-59-47-101-66-23-17-16-22-63(59)66)87(126)105-68(39-56-25-29-60(116)30-26-56)86(125)104-67(33-35-136-7)85(124)109-73(84(123)102-48-79(100)119)51-138-52-80(120)103-71(41-58-37-64(97)82(99)65(98)38-58)92(131)113(6)77(94(133)111(74)4)43-55-20-14-11-15-21-55/h10-23,25-32,37-38,47,53,62,67-78,83,101,116-118H,8-9,24,33-36,39-46,48-52H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,130)(H,107,129)(H,108,128)(H,109,124)(H,110,127)(H,121,122)/t62-,67+,68+,69+,70+,71+,72+,73?,74+,75+,76-,77+,78-,83+/m1/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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 1936.14 g/mol, XLogP of 1.01, 24 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,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)-36-(2-methoxyethyl)-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 130420214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).