[(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate

C36H50O19 — CID 101133892

IUPAC[(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H]2COCCOCCOCCOC[C@H]3O[C@@](COCOCc4ccccc4)(O[C@@H](O2)[C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O
InChIInChI=1S/C36H50O19/c1-22(37)48-30-28-18-44-15-13-42-11-12-43-14-16-45-19-29-31(49-23(2)38)34(52-26(5)41)36(54-29,20-47-21-46-17-27-9-7-6-8-10-27)55-35(53-28)33(51-25(4)40)32(30)50-24(3)39/h6-10,28-35H,11-21H2,1-5H3/t28-,29-,30+,31-,32+,33-,34+,35-,36+/m1/s1
InChIKeySHJKEIYVYKAJAU-ANOFQGSYSA-N
MW786.78 g/mol
LogP0.75
Rot. Bonds11

About [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate

[(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate (PubChem CID 101133892) has the molecular formula C36H50O19 and a molecular weight of 786.78 g/mol. Its IUPAC name is [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate
PubChem CID101133892
Molecular FormulaC36H50O19
Molecular Weight786.78 g/mol
Exact Mass786.29
IUPAC Name[(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H]2COCCOCCOCCOC[C@H]3O[C@@](COCOCc4ccccc4)(O[C@@H](O2)[C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O
InChIInChI=1S/C36H50O19/c1-22(37)48-30-28-18-44-15-13-42-11-12-43-14-16-45-19-29-31(49-23(2)38)34(52-26(5)41)36(54-29,20-47-21-46-17-27-9-7-6-8-10-27)55-35(53-28)33(51-25(4)40)32(30)50-24(3)39/h6-10,28-35H,11-21H2,1-5H3/t28-,29-,30+,31-,32+,33-,34+,35-,36+/m1/s1
InChIKeySHJKEIYVYKAJAU-ANOFQGSYSA-N
XLogP0.75
TPSA214.57 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.78
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate with MolForge

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Related Compounds

(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,20,21,22-pentakis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosane
CID 177408052
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
CID 123841413
CID 123841413
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10317396
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate?
The IUPAC name of [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate (CID 101133892) is [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate.
What is the SMILES notation for [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate?
The canonical SMILES for [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H]2COCCOCCOCCOC[C@H]3O[C@@](COCOCc4ccccc4)(O[C@@H](O2)[C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O.
What is the InChIKey of [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate?
The InChIKey is SHJKEIYVYKAJAU-ANOFQGSYSA-N. The full InChI is InChI=1S/C36H50O19/c1-22(37)48-30-28-18-44-15-13-42-11-12-43-14-16-45-19-29-31(49-23(2)38)34(52-26(5)41)36(54-29,20-47-21-46-17-27-9-7-6-8-10-27)55-35(53-28)33(51-25(4)40)32(30)50-24(3)39/h6-10,28-35H,11-21H2,1-5H3/t28-,29-,30+,31-,32+,33-,34+,35-,36+/m1/s1.
What are the key properties of [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate?
[(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate has a molecular weight of 786.78 g/mol, XLogP of 0.75, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,5R,6R,19R,20S,21S,22R)-4,5,21,22-tetraacetyloxy-3-(phenylmethoxymethoxymethyl)-2,8,11,14,17,23,24-heptaoxatricyclo[17.3.1.13,6]tetracosan-20-yl] acetate is sourced from PubChem (CID 101133892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).