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

C91H113F3N16O23S — CID 130420113

About 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid (PubChem CID 130420113) has the molecular formula C91H113F3N16O23S and a molecular weight of 1888.05 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid
• PubChem CID: 130420113
• Molecular Formula: C91H113F3N16O23S
• Molecular Weight: 1888.05 g/mol
• Exact Mass: 1886.78
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic 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](CCC(=O)O)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](CCO)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/C91H113F3N16O23S/c1-7-8-23-68-90(131)110-45-56(113)41-70(110)85(126)103-65(42-76(118)119)83(124)105-78(49(2)3)91(132)107(5)69(38-50-17-11-9-12-18-50)84(125)100-62(28-29-75(116)117)88(129)109-31-33-133-46-72(109)86(127)102-64(40-54-43-96-60-22-16-15-21-57(54)60)82(123)101-63(36-52-24-26-55(112)27-25-52)81(122)99-61(30-32-111)80(121)104-67(79(120)97-44-73(95)114)47-134-48-74(115)98-66(37-53-34-58(92)77(94)59(93)35-53)87(128)108(6)71(89(130)106(68)4)39-51-19-13-10-14-20-51/h9-22,24-27,34-35,43,49,56,61-72,78,96,111-113H,7-8,23,28-33,36-42,44-48H2,1-6H3,(H2,95,114)(H,97,120)(H,98,115)(H,99,122)(H,100,125)(H,101,123)(H,102,127)(H,103,126)(H,104,121)(H,105,124)(H,116,117)(H,118,119)/t56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,78+/m1/s1
• InChIKey: MJZXEPOKMKKVRI-QNARRSSXSA-N
• XLogP: -0.73
• TPSA: 566.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.05
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	16
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 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid (CID 130420113) is 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic 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](CCC(=O)O)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](CCO)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 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid?

The InChIKey is MJZXEPOKMKKVRI-QNARRSSXSA-N. The full InChI is InChI=1S/C91H113F3N16O23S/c1-7-8-23-68-90(131)110-45-56(113)41-70(110)85(126)103-65(42-76(118)119)83(124)105-78(49(2)3)91(132)107(5)69(38-50-17-11-9-12-18-50)84(125)100-62(28-29-75(116)117)88(129)109-31-33-133-46-72(109)86(127)102-64(40-54-43-96-60-22-16-15-21-57(54)60)82(123)101-63(36-52-24-26-55(112)27-25-52)81(122)99-61(30-32-111)80(121)104-67(79(120)97-44-73(95)114)47-134-48-74(115)98-66(37-53-34-58(92)77(94)59(93)35-53)87(128)108(6)71(89(130)106(68)4)39-51-19-13-10-14-20-51/h9-22,24-27,34-35,43,49,56,61-72,78,96,111-113H,7-8,23,28-33,36-42,44-48H2,1-6H3,(H2,95,114)(H,97,120)(H,98,115)(H,99,122)(H,100,125)(H,101,123)(H,102,127)(H,103,126)(H,104,121)(H,105,124)(H,116,117)(H,118,119)/t56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,78+/m1/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid has a molecular weight of 1888.05 g/mol, XLogP of -0.73, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-17-hydroxy-36-(2-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-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-3-yl]propanoic acid is sourced from PubChem (CID 130420113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).