methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate

C41H76O20 — CID 124904997

IUPACmethyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate
SMILESCOC(=O)C[C@@H](CCCCCCCCCCC[C@@H](CCCCC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H76O20/c1-23(56-39-36(52)33(49)30(46)26(20-42)59-39)15-11-10-14-17-24(57-40-37(53)34(50)31(47)27(21-43)60-40)16-12-8-6-4-3-5-7-9-13-18-25(19-29(45)55-2)58-41-38(54)35(51)32(48)28(22-44)61-41/h23-28,30-44,46-54H,3-22H2,1-2H3/t23-,24-,25+,26-,27+,28+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+/m0/s1
InChIKeyBKEFKSNTAPNAHR-CUFGCHPPSA-N
MW889.04 g/mol
LogP-1.63
Rot. Bonds29

About methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate

methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate (PubChem CID 124904997) has the molecular formula C41H76O20 and a molecular weight of 889.04 g/mol. Its IUPAC name is methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate.

Molecular Properties

Compound Namemethyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate
PubChem CID124904997
Molecular FormulaC41H76O20
Molecular Weight889.04 g/mol
Exact Mass888.49
IUPAC Namemethyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate
SMILESCOC(=O)C[C@@H](CCCCCCCCCCC[C@@H](CCCCC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H76O20/c1-23(56-39-36(52)33(49)30(46)26(20-42)59-39)15-11-10-14-17-24(57-40-37(53)34(50)31(47)27(21-43)60-40)16-12-8-6-4-3-5-7-9-13-18-25(19-29(45)55-2)58-41-38(54)35(51)32(48)28(22-44)61-41/h23-28,30-44,46-54H,3-22H2,1-2H3/t23-,24-,25+,26-,27+,28+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+/m0/s1
InChIKeyBKEFKSNTAPNAHR-CUFGCHPPSA-N
XLogP-1.63
TPSA324.44 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.04
LogP ≤ 5-1.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975
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
(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889378
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46191465
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646

Frequently Asked Questions

What is the IUPAC name of methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate?
The IUPAC name of methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate (CID 124904997) is methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate.
What is the SMILES notation for methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate?
The canonical SMILES for methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate is COC(=O)C[C@@H](CCCCCCCCCCC[C@@H](CCCCC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate?
The InChIKey is BKEFKSNTAPNAHR-CUFGCHPPSA-N. The full InChI is InChI=1S/C41H76O20/c1-23(56-39-36(52)33(49)30(46)26(20-42)59-39)15-11-10-14-17-24(57-40-37(53)34(50)31(47)27(21-43)60-40)16-12-8-6-4-3-5-7-9-13-18-25(19-29(45)55-2)58-41-38(54)35(51)32(48)28(22-44)61-41/h23-28,30-44,46-54H,3-22H2,1-2H3/t23-,24-,25+,26-,27+,28+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+/m0/s1.
What are the key properties of methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate?
methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate has a molecular weight of 889.04 g/mol, XLogP of -1.63, 29 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate is sourced from PubChem (CID 124904997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).