2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid

C56H86O41S — CID 135665348

About 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid

2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid (PubChem CID 135665348) has the molecular formula C56H86O41S and a molecular weight of 1447.33 g/mol. Its IUPAC name is 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid
• PubChem CID: 135665348
• Molecular Formula: C56H86O41S
• Molecular Weight: 1447.33 g/mol
• Exact Mass: 1446.44
• IUPAC Name: 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(SC[C@H]2O[C@@H]3O[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]%10[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)cc1
• InChI: InChI=1S/C56H86O41S/c57-6-16-41-25(66)33(74)49(82-16)91-42-17(7-58)84-51(35(76)27(42)68)93-44-19(9-60)86-53(37(78)29(44)70)95-46-21(11-62)88-55(39(80)31(46)72)97-48-23(13-98-15-3-1-14(2-4-15)5-24(64)65)89-56(40(81)32(48)73)96-47-22(12-63)87-54(38(79)30(47)71)94-45-20(10-61)85-52(36(77)28(45)69)92-43-18(8-59)83-50(90-41)34(75)26(43)67/h1-4,16-23,25-63,66-81H,5-13H2,(H,64,65)/t16-,17-,18+,19-,20+,21-,22+,23-,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-,51-,52-,53-,54-,55-,56-/m1/s1
• InChIKey: NXFISGIAFIFBKF-ONQAYYPNSA-N
• XLogP: -14.98
• TPSA: 650.27 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 41
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.33
LogP ≤ 5	-14.98
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid?

The IUPAC name of 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid (CID 135665348) is 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid is O=C(O)Cc1ccc(SC[C@H]2O[C@@H]3O[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]%10[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)cc1.

What is the InChIKey of 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid?

The InChIKey is NXFISGIAFIFBKF-ONQAYYPNSA-N. The full InChI is InChI=1S/C56H86O41S/c57-6-16-41-25(66)33(74)49(82-16)91-42-17(7-58)84-51(35(76)27(42)68)93-44-19(9-60)86-53(37(78)29(44)70)95-46-21(11-62)88-55(39(80)31(46)72)97-48-23(13-98-15-3-1-14(2-4-15)5-24(64)65)89-56(40(81)32(48)73)96-47-22(12-63)87-54(38(79)30(47)71)94-45-20(10-61)85-52(36(77)28(45)69)92-43-18(8-59)83-50(90-41)34(75)26(43)67/h1-4,16-23,25-63,66-81H,5-13H2,(H,64,65)/t16-,17-,18+,19-,20+,21-,22+,23-,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-,51-,52-,53-,54-,55-,56-/m1/s1.

What are the key properties of 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid?

2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid has a molecular weight of 1447.33 g/mol, XLogP of -14.98, 12 rotatable bonds, 24 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18S,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43S,44S,45R,46R,47S,48S,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]phenyl]acetic acid is sourced from PubChem (CID 135665348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).