2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid

C98H154O63 — CID 10953414

About 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid

2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid (PubChem CID 10953414) has the molecular formula C98H154O63 and a molecular weight of 2340.25 g/mol. Its IUPAC name is 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid
• PubChem CID: 10953414
• Molecular Formula: C98H154O63
• Molecular Weight: 2340.25 g/mol
• Exact Mass: 2338.88
• IUPAC Name: 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid
• SMILES: CCCCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]4[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]5[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]6[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]7[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]8[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]1[C@H](OCC(=O)O)[C@H]2OCC(=O)O)O[C@@H]8COCCCC)O[C@@H]7COCCCC)O[C@@H]6COCCCC)O[C@@H]5COCCCC)O[C@@H]4COCCCC)O[C@@H]3COCCCC
• InChI: InChI=1S/C98H154O63/c1-8-15-22-127-29-50-71-78(134-36-57(99)100)85(141-43-64(113)114)92(148-50)156-72-51(30-128-23-16-9-2)150-94(87(143-45-66(117)118)79(72)135-37-58(101)102)158-74-53(32-130-25-18-11-4)152-96(89(145-47-68(121)122)81(74)137-39-60(105)106)160-76-55(34-132-27-20-13-6)154-98(91(147-49-70(125)126)83(76)139-41-62(109)110)161-77-56(35-133-28-21-14-7)153-97(90(146-48-69(123)124)84(77)140-42-63(111)112)159-75-54(33-131-26-19-12-5)151-95(88(144-46-67(119)120)82(75)138-40-61(107)108)157-73-52(31-129-24-17-10-3)149-93(155-71)86(142-44-65(115)116)80(73)136-38-59(103)104/h50-56,71-98H,8-49H2,1-7H3,(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t50-,51-,52-,53-,54-,55-,56-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1
• InChIKey: RZMDQERADRUAOE-HBJNBFGBSA-N
• XLogP: -0.94
• TPSA: 845.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 49
• Rotatable Bonds: 77
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.25
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid?

The IUPAC name of 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid (CID 10953414) is 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid is CCCCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]4[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]5[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]6[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]7[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]8[C@H](OCC(=O)O)[C@@H](OCC(=O)O)[C@@H](O[C@H]1[C@H](OCC(=O)O)[C@H]2OCC(=O)O)O[C@@H]8COCCCC)O[C@@H]7COCCCC)O[C@@H]6COCCCC)O[C@@H]5COCCCC)O[C@@H]4COCCCC)O[C@@H]3COCCCC.

What is the InChIKey of 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid?

The InChIKey is RZMDQERADRUAOE-HBJNBFGBSA-N. The full InChI is InChI=1S/C98H154O63/c1-8-15-22-127-29-50-71-78(134-36-57(99)100)85(141-43-64(113)114)92(148-50)156-72-51(30-128-23-16-9-2)150-94(87(143-45-66(117)118)79(72)135-37-58(101)102)158-74-53(32-130-25-18-11-4)152-96(89(145-47-68(121)122)81(74)137-39-60(105)106)160-76-55(34-132-27-20-13-6)154-98(91(147-49-70(125)126)83(76)139-41-62(109)110)161-77-56(35-133-28-21-14-7)153-97(90(146-48-69(123)124)84(77)140-42-63(111)112)159-75-54(33-131-26-19-12-5)151-95(88(144-46-67(119)120)82(75)138-40-61(107)108)157-73-52(31-129-24-17-10-3)149-93(155-71)86(142-44-65(115)116)80(73)136-38-59(103)104/h50-56,71-98H,8-49H2,1-7H3,(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t50-,51-,52-,53-,54-,55-,56-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1.

What are the key properties of 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid?

2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid has a molecular weight of 2340.25 g/mol, XLogP of -0.94, 77 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid is sourced from PubChem (CID 10953414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).