sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate

C50H81NaO41S — CID 135746569

About sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate

sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate (PubChem CID 135746569) has the molecular formula C50H81NaO41S and a molecular weight of 1393.21 g/mol. Its IUPAC name is sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate
• PubChem CID: 135746569
• Molecular Formula: C50H81NaO41S
• Molecular Weight: 1393.21 g/mol
• Exact Mass: 1392.39
• IUPAC Name: sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate
• SMILES: O=C([O-])CSC[C@H]1O[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](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.[Na+]
• InChI: InChI=1S/C50H82O41S.Na/c51-1-10-35-19(60)27(68)43(76-10)85-36-11(2-52)78-45(29(70)21(36)62)87-38-13(4-54)80-47(31(72)23(38)64)89-40-15(6-56)82-49(33(74)25(40)66)91-42-17(8-92-9-18(58)59)83-50(34(75)26(42)67)90-41-16(7-57)81-48(32(73)24(41)65)88-39-14(5-55)79-46(30(71)22(39)63)86-37-12(3-53)77-44(84-35)28(69)20(37)61;/h10-17,19-57,60-75H,1-9H2,(H,58,59);/q;+1/p-1/t10-,11-,12-,13-,14-,15-,16-,17-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-;/m1./s1
• InChIKey: ZTIXNYOAIASYDC-ZTNUCIPJSA-M
• XLogP: -20.91
• TPSA: 653.10 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 42
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.21
LogP ≤ 5	-20.91
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate?

The IUPAC name of sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate (CID 135746569) is sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate.

What is the SMILES notation for sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate?

The canonical SMILES for sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate is O=C([O-])CSC[C@H]1O[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](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.[Na+].

What is the InChIKey of sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate?

The InChIKey is ZTIXNYOAIASYDC-ZTNUCIPJSA-M. The full InChI is InChI=1S/C50H82O41S.Na/c51-1-10-35-19(60)27(68)43(76-10)85-36-11(2-52)78-45(29(70)21(36)62)87-38-13(4-54)80-47(31(72)23(38)64)89-40-15(6-56)82-49(33(74)25(40)66)91-42-17(8-92-9-18(58)59)83-50(34(75)26(42)67)90-41-16(7-57)81-48(32(73)24(41)65)88-39-14(5-55)79-46(30(71)22(39)63)86-37-12(3-53)77-44(84-35)28(69)20(37)61;/h10-17,19-57,60-75H,1-9H2,(H,58,59);/q;+1/p-1/t10-,11-,12-,13-,14-,15-,16-,17-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-;/m1./s1.

What are the key properties of sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate?

sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate has a molecular weight of 1393.21 g/mol, XLogP of -20.91, 11 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]acetate is sourced from PubChem (CID 135746569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).