[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate

C55H89N3O20 — CID 165004791

IUPAC[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCOCCOc2cc(C(C)=O)cc(OCCOCCO[C@@H]3O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2OCCOCCO[C@@H]2O[C@H](CC)[C@H](C)C(OC(C)=O)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C55H89N3O20/c1-14-42-31(4)32(5)47(56-36(9)60)53(76-42)71-26-20-65-17-23-68-45-29-41(35(8)59)30-46(69-24-18-66-21-27-72-54-48(57-37(10)61)50(74-39(12)63)33(6)43(15-2)77-54)52(45)70-25-19-67-22-28-73-55-49(58-38(11)62)51(75-40(13)64)34(7)44(16-3)78-55/h29-34,42-44,47-51,53-55H,14-28H2,1-13H3,(H,56,60)(H,57,61)(H,58,62)/t31-,32+,33+,34+,42-,43-,44-,47-,48-,49-,50+,51?,53-,54-,55-/m1/s1
InChIKeyBNKZCQQOYLALRH-DJHXHULYSA-N
MW1112.32 g/mol
LogP4.45
Rot. Bonds33

About [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate

[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 165004791) has the molecular formula C55H89N3O20 and a molecular weight of 1112.32 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID165004791
Molecular FormulaC55H89N3O20
Molecular Weight1112.32 g/mol
Exact Mass1111.60
IUPAC Name[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](OCCOCCOc2cc(C(C)=O)cc(OCCOCCO[C@@H]3O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2OCCOCCO[C@@H]2O[C@H](CC)[C@H](C)C(OC(C)=O)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C55H89N3O20/c1-14-42-31(4)32(5)47(56-36(9)60)53(76-42)71-26-20-65-17-23-68-45-29-41(35(8)59)30-46(69-24-18-66-21-27-72-54-48(57-37(10)61)50(74-39(12)63)33(6)43(15-2)77-54)52(45)70-25-19-67-22-28-73-55-49(58-38(11)62)51(75-40(13)64)34(7)44(16-3)78-55/h29-34,42-44,47-51,53-55H,14-28H2,1-13H3,(H,56,60)(H,57,61)(H,58,62)/t31-,32+,33+,34+,42-,43-,44-,47-,48-,49-,50+,51?,53-,54-,55-/m1/s1
InChIKeyBNKZCQQOYLALRH-DJHXHULYSA-N
XLogP4.45
TPSA267.73 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.32
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-(heptylcarbamoyl)phenoxy]ethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 165069352
[3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 134168463
[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate
CID 170210124
[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate
CID 163717556
2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
CID 167543539
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
[6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 89049985
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 98106301
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 124771406
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 169492935

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate (CID 165004791) is [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1O[C@@H](OCCOCCOc2cc(C(C)=O)cc(OCCOCCO[C@@H]3O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2OCCOCCO[C@@H]2O[C@H](CC)[C@H](C)C(OC(C)=O)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is BNKZCQQOYLALRH-DJHXHULYSA-N. The full InChI is InChI=1S/C55H89N3O20/c1-14-42-31(4)32(5)47(56-36(9)60)53(76-42)71-26-20-65-17-23-68-45-29-41(35(8)59)30-46(69-24-18-66-21-27-72-54-48(57-37(10)61)50(74-39(12)63)33(6)43(15-2)77-54)52(45)70-25-19-67-22-28-73-55-49(58-38(11)62)51(75-40(13)64)34(7)44(16-3)78-55/h29-34,42-44,47-51,53-55H,14-28H2,1-13H3,(H,56,60)(H,57,61)(H,58,62)/t31-,32+,33+,34+,42-,43-,44-,47-,48-,49-,50+,51?,53-,54-,55-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate?
[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 1112.32 g/mol, XLogP of 4.45, 33 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 165004791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).