2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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

C94H123F2N17O20S — CID 130415880

About 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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 130415880) has the molecular formula C94H123F2N17O20S and a molecular weight of 1881.18 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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: 130415880
• Molecular Formula: C94H123F2N17O20S
• Molecular Weight: 1881.18 g/mol
• Exact Mass: 1879.88
• IUPAC Name: 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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](CCCCN)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(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H123F2N17O20S/c1-9-10-28-73-93(132)113-49-61(116)44-76(113)89(128)106-70(45-80(119)120)86(125)108-81(53(4)5)94(133)110(7)74(40-54-21-13-11-14-22-54)87(126)102-66(27-19-20-35-97)91(130)112-48-60(115)43-75(112)88(127)105-69(42-58-46-99-65-26-18-17-25-62(58)65)85(124)104-68(38-56-29-32-59(114)33-30-56)84(123)103-67(36-52(2)3)83(122)107-72(82(121)100-47-78(98)117)50-134-51-79(118)101-71(39-57-31-34-63(95)64(96)37-57)90(129)111(8)77(92(131)109(73)6)41-55-23-15-12-16-24-55/h11-18,21-26,29-34,37,46,52-53,60-61,66-77,81,99,114-116H,9-10,19-20,27-28,35-36,38-45,47-51,97H2,1-8H3,(H2,98,117)(H,100,121)(H,101,118)(H,102,126)(H,103,123)(H,104,124)(H,105,127)(H,106,128)(H,107,122)(H,108,125)(H,119,120)/t60-,61-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,81+/m1/s1
• InChIKey: HCWBFRYONSWZSW-JZOMLVQPSA-N
• XLogP: 0.79
• TPSA: 546.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.18
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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 130415880) is 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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](CCCCN)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(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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 HCWBFRYONSWZSW-JZOMLVQPSA-N. The full InChI is InChI=1S/C94H123F2N17O20S/c1-9-10-28-73-93(132)113-49-61(116)44-76(113)89(128)106-70(45-80(119)120)86(125)108-81(53(4)5)94(133)110(7)74(40-54-21-13-11-14-22-54)87(126)102-66(27-19-20-35-97)91(130)112-48-60(115)43-75(112)88(127)105-69(42-58-46-99-65-26-18-17-25-62(58)65)85(124)104-68(38-56-29-32-59(114)33-30-56)84(123)103-67(36-52(2)3)83(122)107-72(82(121)100-47-78(98)117)50-134-51-79(118)101-71(39-57-31-34-63(95)64(96)37-57)90(129)111(8)77(92(131)109(73)6)41-55-23-15-12-16-24-55/h11-18,21-26,29-34,37,46,52-53,60-61,66-77,81,99,114-116H,9-10,19-20,27-28,35-36,38-45,47-51,97H2,1-8H3,(H2,98,117)(H,100,121)(H,101,118)(H,102,126)(H,103,123)(H,104,124)(H,105,127)(H,106,128)(H,107,122)(H,108,125)(H,119,120)/t60-,61-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,81+/m1/s1.

What are the key properties of 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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 1881.18 g/mol, XLogP of 0.79, 25 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R,47R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-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 130415880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).