sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate

C56H83NaO49 — CID 172908417

About sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate

sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate (PubChem CID 172908417) has the molecular formula C56H83NaO49 and a molecular weight of 1563.22 g/mol. Its IUPAC name is sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate.

Molecular Properties

• Compound Name: sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate
• PubChem CID: 172908417
• Molecular Formula: C56H83NaO49
• Molecular Weight: 1563.22 g/mol
• Exact Mass: 1562.39
• IUPAC Name: sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate
• SMILES: O=C([O-])CO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](OCC(=O)O)[C@@H](O)[C@@H](O[C@H]7[C@H](OCC(=O)O)[C@@H](O)[C@@H](O[C@H]8[C@H](OCC(=O)O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@H]5COCC(=O)O)O[C@@H]4COCC(=O)O)O[C@@H]3COCC(=O)O.[Na+]
• InChI: InChI=1S/C56H84O49.Na/c57-1-15-42-47(89-12-26(69)70)36(82)54(93-15)104-44-17(3-59)95-56(38(84)49(44)91-14-28(73)74)105-45-18(4-60)94-55(37(83)48(45)90-13-27(71)72)103-43-16(2-58)92-53(35(81)46(43)88-11-25(67)68)101-41-21(7-87-10-24(65)66)97-51(33(79)30(41)76)99-39-19(5-85-8-22(61)62)96-50(32(78)29(39)75)100-40-20(6-86-9-23(63)64)98-52(102-42)34(80)31(40)77;/h15-21,29-60,75-84H,1-14H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74);/q;+1/p-1/t15-,16-,17-,18-,19-,20+,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-;/m1./s1
• InChIKey: BRSBJGAMOZVKTN-YRNNSIHDSA-M
• XLogP: -18.80
• TPSA: 740.98 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.22
LogP ≤ 5	-18.80
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate?

The IUPAC name of sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate (CID 172908417) is sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate.

What is the SMILES notation for sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate?

The canonical SMILES for sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate is O=C([O-])CO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](OCC(=O)O)[C@@H](O)[C@@H](O[C@H]7[C@H](OCC(=O)O)[C@@H](O)[C@@H](O[C@H]8[C@H](OCC(=O)O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@H]5COCC(=O)O)O[C@@H]4COCC(=O)O)O[C@@H]3COCC(=O)O.[Na+].

What is the InChIKey of sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate?

The InChIKey is BRSBJGAMOZVKTN-YRNNSIHDSA-M. The full InChI is InChI=1S/C56H84O49.Na/c57-1-15-42-47(89-12-26(69)70)36(82)54(93-15)104-44-17(3-59)95-56(38(84)49(44)91-14-28(73)74)105-45-18(4-60)94-55(37(83)48(45)90-13-27(71)72)103-43-16(2-58)92-53(35(81)46(43)88-11-25(67)68)101-41-21(7-87-10-24(65)66)97-51(33(79)30(41)76)99-39-19(5-85-8-22(61)62)96-50(32(78)29(39)75)100-40-20(6-86-9-23(63)64)98-52(102-42)34(80)31(40)77;/h15-21,29-60,75-84H,1-14H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74);/q;+1/p-1/t15-,16-,17-,18-,19-,20+,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-;/m1./s1.

What are the key properties of sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate?

sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate has a molecular weight of 1563.22 g/mol, XLogP of -18.80, 28 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-44,46,48-tris(carboxymethoxy)-20,25,30-tris(carboxymethoxymethyl)-37,38,39,40,41,42,43,45,47,49-decahydroxy-5,10,15,35-tetrakis(hydroxymethyl)-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]acetate is sourced from PubChem (CID 172908417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).