(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid

C145H262O62 — CID 157298035

IUPAC(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
SMILESCCCCC(CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O.CCCC[C@@H](CCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.CCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)C1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C49H88O21.C47H86O20/c2*1-5-6-20-31(21-19-24-33(52)32(51)22-17-15-13-11-9-7-8-10-12-14-16-18-23-34(53)46(61)62)67-48-44(39(57)35(54)26-64-48)70-49-45(40(58)36(55)27-65-49)69-47-42(60)41(59)43(66-30(4)50)37(68-47)28-63-38(56)25-29(2)3;1-4-5-19-29(20-18-23-31(49)30(48)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(50)44(59)60)64-46-42(37(54)33(51)25-62-46)67-47-43(38(55)34(52)26-63-47)66-45-41(58)40(57)39(56)35(65-45)27-61-36(53)24-28(2)3/h2*29,31-37,39-45,47-49,51-55,57-60H,5-28H2,1-4H3,(H,61,62);28-35,37-43,45-52,54-58H,4-27H2,1-3H3,(H,59,60)/t31?,32?,33-,34-,35-,36-,37-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+;31-,32-,33+,34+,35+,36+,37+,39-,40-,41+,42+,43+,44?,45+,47-,48-,49-;29-,30-,31-,32-,33-,34-,35-,37+,38+,39-,40+,41-,42-,43-,45+,46+,47+/m010/s1
InChIKeyBBOMUOMGISKXTL-BFNUYCAUSA-N
MW2997.63 g/mol
LogP6.19
Rot. Bonds104

About (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid

(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (PubChem CID 157298035) has the molecular formula C145H262O62 and a molecular weight of 2997.63 g/mol. Its IUPAC name is (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

Molecular Properties

Compound Name(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
PubChem CID157298035
Molecular FormulaC145H262O62
Molecular Weight2997.63 g/mol
Exact Mass2995.73
IUPAC Name(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
SMILESCCCCC(CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O.CCCC[C@@H](CCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.CCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)C1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C49H88O21.C47H86O20/c2*1-5-6-20-31(21-19-24-33(52)32(51)22-17-15-13-11-9-7-8-10-12-14-16-18-23-34(53)46(61)62)67-48-44(39(57)35(54)26-64-48)70-49-45(40(58)36(55)27-65-49)69-47-42(60)41(59)43(66-30(4)50)37(68-47)28-63-38(56)25-29(2)3;1-4-5-19-29(20-18-23-31(49)30(48)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(50)44(59)60)64-46-42(37(54)33(51)25-62-46)67-47-43(38(55)34(52)26-63-47)66-45-41(58)40(57)39(56)35(65-45)27-61-36(53)24-28(2)3/h2*29,31-37,39-45,47-49,51-55,57-60H,5-28H2,1-4H3,(H,61,62);28-35,37-43,45-52,54-58H,4-27H2,1-3H3,(H,59,60)/t31?,32?,33-,34-,35-,36-,37-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+;31-,32-,33+,34+,35+,36+,37+,39-,40-,41+,42+,43+,44?,45+,47-,48-,49-;29-,30-,31-,32-,33-,34-,35-,37+,38+,39-,40+,41-,42-,43-,45+,46+,47+/m010/s1
InChIKeyBBOMUOMGISKXTL-BFNUYCAUSA-N
XLogP6.19
TPSA975.98 Ų
H-Bond Donors31
H-Bond Acceptors59
Rotatable Bonds104
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002997.63
LogP ≤ 56.19
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1059

Analyze (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 89285849
22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid
CID 123960090
(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 89286134
22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid
CID 71474493
(2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 10102432
(2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,16-dihydroxyhexacosanoic acid
CID 89286073
22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 71474387
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 91859620
butyl (3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
CID 163075295
phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate
CID 14166271
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
methyl (3S,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexadecanoate
CID 25231944

Frequently Asked Questions

What is the IUPAC name of (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?
The IUPAC name of (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (CID 157298035) is (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.
What is the SMILES notation for (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?
The canonical SMILES for (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is CCCCC(CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O.CCCC[C@@H](CCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.CCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)C1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?
The InChIKey is BBOMUOMGISKXTL-BFNUYCAUSA-N. The full InChI is InChI=1S/2C49H88O21.C47H86O20/c2*1-5-6-20-31(21-19-24-33(52)32(51)22-17-15-13-11-9-7-8-10-12-14-16-18-23-34(53)46(61)62)67-48-44(39(57)35(54)26-64-48)70-49-45(40(58)36(55)27-65-49)69-47-42(60)41(59)43(66-30(4)50)37(68-47)28-63-38(56)25-29(2)3;1-4-5-19-29(20-18-23-31(49)30(48)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(50)44(59)60)64-46-42(37(54)33(51)25-62-46)67-47-43(38(55)34(52)26-63-47)66-45-41(58)40(57)39(56)35(65-45)27-61-36(53)24-28(2)3/h2*29,31-37,39-45,47-49,51-55,57-60H,5-28H2,1-4H3,(H,61,62);28-35,37-43,45-52,54-58H,4-27H2,1-3H3,(H,59,60)/t31?,32?,33-,34-,35-,36-,37-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49+;31-,32-,33+,34+,35+,36+,37+,39-,40-,41+,42+,43+,44?,45+,47-,48-,49-;29-,30-,31-,32-,33-,34-,35-,37+,38+,39-,40+,41-,42-,43-,45+,46+,47+/m010/s1.
What are the key properties of (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?
(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid has a molecular weight of 2997.63 g/mol, XLogP of 6.19, 104 rotatable bonds, 31 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,18S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid;(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is sourced from PubChem (CID 157298035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).