2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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

C95H116F3N17O22S — CID 130415854

About 2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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 130415854) has the molecular formula C95H116F3N17O22S and a molecular weight of 1937.13 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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: 130415854
• Molecular Formula: C95H116F3N17O22S
• Molecular Weight: 1937.13 g/mol
• Exact Mass: 1935.82
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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: COCC[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](CCCN)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/C95H116F3N17O22S/c1-52(2)82-95(135)112(4)74(41-53-16-9-7-10-17-53)88(128)108-71(39-56-25-29-60(117)30-26-56)92(132)114-33-35-137-49-77(114)90(130)106-68(43-58-46-101-65-21-14-13-20-62(58)65)86(126)105-67(38-55-23-27-59(116)28-24-55)85(125)104-66(22-15-32-99)84(124)109-72(83(123)102-47-78(100)119)50-138-51-79(120)103-70(40-57-36-63(96)81(98)64(97)37-57)91(131)113(5)76(42-54-18-11-8-12-19-54)93(133)111(3)73(31-34-136-6)94(134)115-48-61(118)44-75(115)89(129)107-69(45-80(121)122)87(127)110-82/h7-14,16-21,23-30,36-37,46,52,61,66-77,82,101,116-118H,15,22,31-35,38-45,47-51,99H2,1-6H3,(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)/t61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77+,82-/m0/s1
• InChIKey: IZHCGGZFQJRJFH-KLNSIDPESA-N
• XLogP: -0.44
• TPSA: 564.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.13
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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 130415854) is 2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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 COCC[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](CCCN)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,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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 IZHCGGZFQJRJFH-KLNSIDPESA-N. The full InChI is InChI=1S/C95H116F3N17O22S/c1-52(2)82-95(135)112(4)74(41-53-16-9-7-10-17-53)88(128)108-71(39-56-25-29-60(117)30-26-56)92(132)114-33-35-137-49-77(114)90(130)106-68(43-58-46-101-65-21-14-13-20-62(58)65)86(126)105-67(38-55-23-27-59(116)28-24-55)85(125)104-66(22-15-32-99)84(124)109-72(83(123)102-47-78(100)119)50-138-51-79(120)103-70(40-57-36-63(96)81(98)64(97)37-57)91(131)113(5)76(42-54-18-11-8-12-19-54)93(133)111(3)73(31-34-136-6)94(134)115-48-61(118)44-75(115)89(129)107-69(45-80(121)122)87(127)110-82/h7-14,16-21,23-30,36-37,46,52,61,66-77,82,101,116-118H,15,22,31-35,38-45,47-51,99H2,1-6H3,(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)/t61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77+,82-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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 1937.13 g/mol, XLogP of -0.44, 24 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(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 130415854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).