2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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

C90H110F3N17O23S — CID 130415927

About 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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 130415927) has the molecular formula C90H110F3N17O23S and a molecular weight of 1887.03 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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: 130415927
• Molecular Formula: C90H110F3N17O23S
• Molecular Weight: 1887.03 g/mol
• Exact Mass: 1885.76
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)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/C90H110F3N17O23S/c1-7-8-23-66-89(132)110-43-54(113)36-69(110)85(128)102-62(38-74(117)118)82(125)105-77(46(2)3)90(133)107(5)67(32-47-17-11-9-12-18-47)83(126)103-64(39-75(119)120)87(130)109-42-53(112)35-68(109)84(127)101-60(34-51-40-96-58-22-16-15-21-55(51)58)80(123)99-59(30-49-24-26-52(111)27-25-49)79(122)100-61(37-71(94)114)81(124)104-65(78(121)97-41-72(95)115)44-134-45-73(116)98-63(31-50-28-56(91)76(93)57(92)29-50)86(129)108(6)70(88(131)106(66)4)33-48-19-13-10-14-20-48/h9-22,24-29,40,46,53-54,59-70,77,96,111-113H,7-8,23,30-39,41-45H2,1-6H3,(H2,94,114)(H2,95,115)(H,97,121)(H,98,116)(H,99,123)(H,100,122)(H,101,127)(H,102,128)(H,103,126)(H,104,124)(H,105,125)(H,117,118)(H,119,120)/t53-,54-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,77+/m1/s1
• InChIKey: ZLMYHXPQDCMLKU-FTKHLRHASA-N
• XLogP: -1.89
• TPSA: 600.71 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.03
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	17
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,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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 130415927) is 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)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,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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 ZLMYHXPQDCMLKU-FTKHLRHASA-N. The full InChI is InChI=1S/C90H110F3N17O23S/c1-7-8-23-66-89(132)110-43-54(113)36-69(110)85(128)102-62(38-74(117)118)82(125)105-77(46(2)3)90(133)107(5)67(32-47-17-11-9-12-18-47)83(126)103-64(39-75(119)120)87(130)109-42-53(112)35-68(109)84(127)101-60(34-51-40-96-58-22-16-15-21-55(51)58)80(123)99-59(30-49-24-26-52(111)27-25-49)79(122)100-61(37-71(94)114)81(124)104-65(78(121)97-41-72(95)115)44-134-45-73(116)98-63(31-50-28-56(91)76(93)57(92)29-50)86(129)108(6)70(88(131)106(66)4)33-48-19-13-10-14-20-48/h9-22,24-29,40,46,53-54,59-70,77,96,111-113H,7-8,23,30-39,41-45H2,1-6H3,(H2,94,114)(H2,95,115)(H,97,121)(H,98,116)(H,99,123)(H,100,122)(H,101,127)(H,102,128)(H,103,126)(H,104,124)(H,105,125)(H,117,118)(H,119,120)/t53-,54-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,77+/m1/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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 1887.03 g/mol, XLogP of -1.89, 23 rotatable bonds, 17 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,33R,36S,39S,42S,45R,47R)-36-(2-amino-2-oxoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3-(carboxymethyl)-17,47-dihydroxy-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]-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 130415927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).