3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid

C94H120F3N17O20S — CID 146719974

About 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid (PubChem CID 146719974) has the molecular formula C94H120F3N17O20S and a molecular weight of 1897.15 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid
• PubChem CID: 146719974
• Molecular Formula: C94H120F3N17O20S
• Molecular Weight: 1897.15 g/mol
• Exact Mass: 1895.86
• IUPAC Name: 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N2C[C@H](N)C[C@H]2C(=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](CC(C)C)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/C94H120F3N17O20S/c1-9-10-25-71-92(131)114-47-60(116)43-75(114)93(132)113-46-58(98)42-73(113)87(126)108-81(52(4)5)94(133)110(7)72(39-53-19-13-11-14-20-53)86(125)103-65(30-31-79(119)120)90(129)112-32-33-134-48-76(112)88(127)106-68(41-57-44-100-64-24-18-17-23-61(57)64)85(124)105-67(37-55-26-28-59(115)29-27-55)84(123)104-66(34-51(2)3)83(122)107-70(82(121)101-45-77(99)117)49-135-50-78(118)102-69(38-56-35-62(95)80(97)63(96)36-56)89(128)111(8)74(91(130)109(71)6)40-54-21-15-12-16-22-54/h11-24,26-29,35-36,44,51-52,58,60,65-76,81,100,115-116H,9-10,25,30-34,37-43,45-50,98H2,1-8H3,(H2,99,117)(H,101,121)(H,102,118)(H,103,125)(H,104,123)(H,105,124)(H,106,127)(H,107,122)(H,108,126)(H,119,120)/t58-,60-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,81+/m1/s1
• InChIKey: RESGBPPNJRTJKX-LIEFXSDHSA-N
• XLogP: 0.90
• TPSA: 526.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.15
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

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,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid (CID 146719974) is 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N2C[C@H](N)C[C@H]2C(=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](CC(C)C)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,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid?

The InChIKey is RESGBPPNJRTJKX-LIEFXSDHSA-N. The full InChI is InChI=1S/C94H120F3N17O20S/c1-9-10-25-71-92(131)114-47-60(116)43-75(114)93(132)113-46-58(98)42-73(113)87(126)108-81(52(4)5)94(133)110(7)72(39-53-19-13-11-14-20-53)86(125)103-65(30-31-79(119)120)90(129)112-32-33-134-48-76(112)88(127)106-68(41-57-44-100-64-24-18-17-23-61(57)64)85(124)105-67(37-55-26-28-59(115)29-27-55)84(123)104-66(34-51(2)3)83(122)107-70(82(121)101-45-77(99)117)49-135-50-78(118)102-69(38-56-35-62(95)80(97)63(96)36-56)89(128)111(8)74(91(130)109(71)6)40-54-21-15-12-16-22-54/h11-24,26-29,35-36,44,51-52,58,60,65-76,81,100,115-116H,9-10,25,30-34,37-43,45-50,98H2,1-8H3,(H2,99,117)(H,101,121)(H,102,118)(H,103,125)(H,104,123)(H,105,124)(H,106,127)(H,107,122)(H,108,126)(H,119,120)/t58-,60-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,81+/m1/s1.

What are the key properties of 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid has a molecular weight of 1897.15 g/mol, XLogP of 0.90, 22 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,14R,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-14-amino-36-[(2-amino-2-oxoethyl)carbamoyl]-6,27-dibenzyl-24-butyl-20-hydroxy-42-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-50-oxa-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontan-3-yl]propanoic acid is sourced from PubChem (CID 146719974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).