2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid

C87H109N21O22S3 — CID 163191829

About 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid

2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid (PubChem CID 163191829) has the molecular formula C87H109N21O22S3 and a molecular weight of 1897.15 g/mol. Its IUPAC name is 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid
• PubChem CID: 163191829
• Molecular Formula: C87H109N21O22S3
• Molecular Weight: 1897.15 g/mol
• Exact Mass: 1895.72
• IUPAC Name: 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid
• SMILES: [H]/N=C(\O)C[C@H]1/N=C(/O)[C@@H](CO)/N=C(/O)c2csc(n2)[C@H](C)/N=C(/O)[C@@H](Cc2ccc(O)cc2)/N=C(/O)[C@@H](CCCCN)/N=C(/O)[C@@H](CC(=O)O)/N=C(/O)C/N=C(/O)[C@H](Cc2c[nH]c3ccccc23)/N=C(/O)c2csc(n2)[C@@H](C(C)C)/N=C(/O)[C@@H](C(C)C)/N=C(/O)c2csc(n2)[C@@H](CC(=O)O)/N=C(/O)C/N=C(/O)[C@@H](Cc2c[nH]c3ccccc23)/N=C(/O)[C@@H]([C@H](C)OCC=C(C)C)/N=C\1O
• InChI: InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72+/m0/s1
• InChIKey: DECBPJPIDHVROG-LEKXQQIESA-N
• XLogP: 12.44
• TPSA: 720.90 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.15
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid?

The IUPAC name of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid (CID 163191829) is 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid?

The canonical SMILES for 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid is [H]/N=C(\O)C[C@H]1/N=C(/O)[C@@H](CO)/N=C(/O)c2csc(n2)[C@H](C)/N=C(/O)[C@@H](Cc2ccc(O)cc2)/N=C(/O)[C@@H](CCCCN)/N=C(/O)[C@@H](CC(=O)O)/N=C(/O)C/N=C(/O)[C@H](Cc2c[nH]c3ccccc23)/N=C(/O)c2csc(n2)[C@@H](C(C)C)/N=C(/O)[C@@H](C(C)C)/N=C(/O)c2csc(n2)[C@@H](CC(=O)O)/N=C(/O)C/N=C(/O)[C@@H](Cc2c[nH]c3ccccc23)/N=C(/O)[C@@H]([C@H](C)OCC=C(C)C)/N=C\1O.

What is the InChIKey of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid?

The InChIKey is DECBPJPIDHVROG-LEKXQQIESA-N. The full InChI is InChI=1S/C87H109N21O22S3/c1-41(2)24-26-130-45(8)72-84(129)101-57(29-48-34-91-53-18-12-10-16-51(48)53)74(119)93-36-67(113)96-60(32-69(116)117)86-104-64(39-132-86)82(127)106-70(42(3)4)83(128)107-71(43(5)6)87-105-63(40-133-87)80(125)99-56(28-47-33-90-52-17-11-9-15-50(47)52)73(118)92-35-66(112)95-59(31-68(114)115)77(122)97-54(19-13-14-25-88)75(120)98-55(27-46-20-22-49(110)23-21-46)76(121)94-44(7)85-103-62(38-131-85)81(126)102-61(37-109)79(124)100-58(30-65(89)111)78(123)108-72/h9-12,15-18,20-24,33-34,38-40,42-45,54-61,70-72,90-91,109-110H,13-14,19,25-32,35-37,88H2,1-8H3,(H2,89,111)(H,92,118)(H,93,119)(H,94,121)(H,95,112)(H,96,113)(H,97,122)(H,98,120)(H,99,125)(H,100,124)(H,101,129)(H,102,126)(H,106,127)(H,107,128)(H,108,123)(H,114,115)(H,116,117)/t44-,45-,54+,55+,56-,57+,58+,59+,60+,61+,70+,71+,72+/m0/s1.

What are the key properties of 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid?

2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid has a molecular weight of 1897.15 g/mol, XLogP of 12.44, 23 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7R,14S,20R,23R,26R,29S,36R,39R,42R,45R,51R)-23-(4-aminobutyl)-51-(carboxymethyl)-2,5,12,15,18,21,24,27,34,37,40,43,46,49-tetradecahydroxy-39-(2-hydroxy-2-iminoethyl)-36-(hydroxymethyl)-26-[(4-hydroxyphenyl)methyl]-14,45-bis(1H-indol-3-ylmethyl)-29-methyl-42-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-4,7-di(propan-2-yl)-9,31,53-trithia-3,6,13,16,19,22,25,28,35,38,41,44,47,50,55,56,57-heptadecazatetracyclo[50.2.1.18,11.130,33]heptapentaconta-1(54),2,5,8(57),10,12,15,18,21,24,27,30(56),32,34,37,40,43,46,49,52(55)-icosaen-20-yl]acetic acid is sourced from PubChem (CID 163191829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).