6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid

C58H94O41S2 — CID 58537077

About 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid

6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid (PubChem CID 58537077) has the molecular formula C58H94O41S2 and a molecular weight of 1511.48 g/mol. Its IUPAC name is 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid
• PubChem CID: 58537077
• Molecular Formula: C58H94O41S2
• Molecular Weight: 1511.48 g/mol
• Exact Mass: 1510.47
• IUPAC Name: 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid
• SMILES: CCC(CSCC1O[C@@H]2O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](O[C@H]5C(CO)O[C@@H](O[C@H]6C(CSCC(CC(=O)CCOCCOC(C)=O)C(=O)O)O[C@@H](O[C@H]7C(CO)O[C@H](O[C@H]8C(CO)O[C@H](O[C@@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O
• InChI: InChI=1S/C58H94O41S2/c1-3-19(50(80)81)14-100-16-27-48-34(71)41(78)57(91-27)96-46-25(12-62)87-53(37(74)30(46)67)93-43-22(9-59)86-52(36(73)29(43)66)94-44-24(11-61)90-56(40(77)33(44)70)99-49-28(17-101-15-20(51(82)83)8-21(65)4-5-84-6-7-85-18(2)64)92-58(42(79)35(49)72)97-47-26(13-63)88-54(38(75)31(47)68)95-45-23(10-60)89-55(98-48)39(76)32(45)69/h19-20,22-49,52-63,66-79H,3-17H2,1-2H3,(H,80,81)(H,82,83)/t19?,20?,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+,52+,53+,54-,55-,56+,57-,58+/m1/s1
• InChIKey: SZJRCEMAKFFFHY-RENHGNMZSA-N
• XLogP: -12.01
• TPSA: 640.79 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.48
LogP ≤ 5	-12.01
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid?

The IUPAC name of 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid (CID 58537077) is 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid.

What is the SMILES notation for 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid?

The canonical SMILES for 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid is CCC(CSCC1O[C@@H]2O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](O[C@H]5C(CO)O[C@@H](O[C@H]6C(CSCC(CC(=O)CCOCCOC(C)=O)C(=O)O)O[C@@H](O[C@H]7C(CO)O[C@H](O[C@H]8C(CO)O[C@H](O[C@@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)O.

What is the InChIKey of 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid?

The InChIKey is SZJRCEMAKFFFHY-RENHGNMZSA-N. The full InChI is InChI=1S/C58H94O41S2/c1-3-19(50(80)81)14-100-16-27-48-34(71)41(78)57(91-27)96-46-25(12-62)87-53(37(74)30(46)67)93-43-22(9-59)86-52(36(73)29(43)66)94-44-24(11-61)90-56(40(77)33(44)70)99-49-28(17-101-15-20(51(82)83)8-21(65)4-5-84-6-7-85-18(2)64)92-58(42(79)35(49)72)97-47-26(13-63)88-54(38(75)31(47)68)95-45-23(10-60)89-55(98-48)39(76)32(45)69/h19-20,22-49,52-63,66-79H,3-17H2,1-2H3,(H,80,81)(H,82,83)/t19?,20?,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+,52+,53+,54-,55-,56+,57-,58+/m1/s1.

What are the key properties of 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid?

6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid has a molecular weight of 1511.48 g/mol, XLogP of -12.01, 24 rotatable bonds, 21 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-acetyloxyethoxy)-2-[[(1R,3R,6R,8R,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-(2-carboxybutylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(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-10-yl]methylsulfanylmethyl]-4-oxohexanoic acid is sourced from PubChem (CID 58537077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).