(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide

C62H107N3O39S4 — CID 161400694

About (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide

(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide (PubChem CID 161400694) has the molecular formula C62H107N3O39S4 and a molecular weight of 1646.79 g/mol. Its IUPAC name is (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide
• PubChem CID: 161400694
• Molecular Formula: C62H107N3O39S4
• Molecular Weight: 1646.79 g/mol
• Exact Mass: 1645.54
• IUPAC Name: (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide
• SMILES: CN[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@]4(O)CO[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](OC[C@H](O)C(O)[C@H](OCCO)O[C@@H]7C(CO)O[C@@H](O[C@@H]1[C@H](O)C2O)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)NCCS
• InChI: InChI=1S/C62H107N3O39S4/c1-25(70)3-8-89-11-12-90-9-4-27(71)15-26(53(86)64-5-13-105)20-107-22-33-50-36(74)41(79)56(97-33)92-19-29(72)35(73)55(91-10-7-66)99-47-30(16-67)94-59(42(80)37(47)75)103-51-34(23-108-21-28(63-2)54(87)65-6-14-106)98-60(44(82)39(51)77)101-49-32(18-69)96-61(45(83)40(49)78)104-62(88)24-93-57(46(84)52(62)85)100-48-31(17-68)95-58(102-50)43(81)38(48)76/h26,28-52,55-61,63,66-69,72-85,88,105-106H,3-24H2,1-2H3,(H,64,86)(H,65,87)/t26-,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-,55-,56+,57-,58-,59+,60-,61-,62-/m1/s1
• InChIKey: LLJFYJSXGPBDNI-HCRWWJHXSA-N
• XLogP: -12.88
• TPSA: 636.42 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.79
LogP ≤ 5	-12.88
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide?

The IUPAC name of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide (CID 161400694) is (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide.

What is the SMILES notation for (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide?

The canonical SMILES for (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide is CN[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@]4(O)CO[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCS)O[C@H](OC[C@H](O)C(O)[C@H](OCCO)O[C@@H]7C(CO)O[C@@H](O[C@@H]1[C@H](O)C2O)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)NCCS.

What is the InChIKey of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide?

The InChIKey is LLJFYJSXGPBDNI-HCRWWJHXSA-N. The full InChI is InChI=1S/C62H107N3O39S4/c1-25(70)3-8-89-11-12-90-9-4-27(71)15-26(53(86)64-5-13-105)20-107-22-33-50-36(74)41(79)56(97-33)92-19-29(72)35(73)55(91-10-7-66)99-47-30(16-67)94-59(42(80)37(47)75)103-51-34(23-108-21-28(63-2)54(87)65-6-14-106)98-60(44(82)39(51)77)101-49-32(18-69)96-61(45(83)40(49)78)104-62(88)24-93-57(46(84)52(62)85)100-48-31(17-68)95-58(102-50)43(81)38(48)76/h26,28-52,55-61,63,66-69,72-85,88,105-106H,3-24H2,1-2H3,(H,64,86)(H,65,87)/t26-,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-,55-,56+,57-,58-,59+,60-,61-,62-/m1/s1.

What are the key properties of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide?

(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide has a molecular weight of 1646.79 g/mol, XLogP of -12.88, 32 rotatable bonds, 24 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-2-[[(1S,3R,6S,8R,11R,13R,16S,18S,21R,23S,26S,28R,30S,33S,36R,38R,40R,42R,44R,46R)-11,29,30,36,37,38,39,40,41,42,43,44,45,46,47-pentadecahydroxy-28-(2-hydroxyethoxy)-5,15,25-tris(hydroxymethyl)-20-[[(2S)-2-(methylamino)-3-oxo-3-(2-sulfanylethylamino)propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,32,34-tridecaoxaheptacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26]heptatetracontan-35-yl]methylsulfanylmethyl]-N-(2-sulfanylethyl)hexanamide is sourced from PubChem (CID 161400694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).