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

C59H96O41S2 — CID 161346040

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

2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (PubChem CID 161346040) has the molecular formula C59H96O41S2 and a molecular weight of 1525.51 g/mol. Its IUPAC name is 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
• PubChem CID: 161346040
• Molecular Formula: C59H96O41S2
• Molecular Weight: 1525.51 g/mol
• Exact Mass: 1524.49
• IUPAC Name: 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid
• SMILES: CCC(CSC1O[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)CCOCCOCCC(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/C59H96O41S2/c1-3-20(50(81)82)17-102-59-49-35(73)42(80)58(100-59)97-47-27(15-64)89-54(38(76)32(47)70)93-43-23(11-60)87-52(36(74)29(43)67)94-44-24(12-61)90-55(39(77)31(44)69)98-48-28(18-101-16-21(51(83)84)10-22(66)5-7-86-9-8-85-6-4-19(2)65)92-57(41(79)34(48)72)96-46-25(13-62)88-53(37(75)30(46)68)95-45-26(14-63)91-56(99-49)40(78)33(45)71/h20-21,23-49,52-64,67-80H,3-18H2,1-2H3,(H,81,82)(H,83,84)/t20?,21?,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+,59?/m1/s1
• InChIKey: YFFKNGRTUUWBBT-MVASWGDXSA-N
• XLogP: -11.62
• TPSA: 640.79 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.51
LogP ≤ 5	-11.62
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 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The IUPAC name of 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid (CID 161346040) is 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid.

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

The canonical SMILES for 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is CCC(CSC1O[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)CCOCCOCCC(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 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid?

The InChIKey is YFFKNGRTUUWBBT-MVASWGDXSA-N. The full InChI is InChI=1S/C59H96O41S2/c1-3-20(50(81)82)17-102-59-49-35(73)42(80)58(100-59)97-47-27(15-64)89-54(38(76)32(47)70)93-43-23(11-60)87-52(36(74)29(43)67)94-44-24(12-61)90-55(39(77)31(44)69)98-48-28(18-101-16-21(51(83)84)10-22(66)5-7-86-9-8-85-6-4-19(2)65)92-57(41(79)34(48)72)96-46-25(13-62)88-53(37(75)30(46)68)95-45-26(14-63)91-56(99-49)40(78)33(45)71/h20-21,23-49,52-64,67-80H,3-18H2,1-2H3,(H,81,82)(H,83,84)/t20?,21?,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+,59?/m1/s1.

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

2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid has a molecular weight of 1525.51 g/mol, XLogP of -11.62, 26 rotatable bonds, 21 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46R,48R)-25-(2-carboxybutylsulfanyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-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-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoic acid is sourced from PubChem (CID 161346040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).