(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

C60H68O13 — CID 177408052

IUPAC(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
SMILESc1ccc(COC[C@@]23O[C@H]4O[C@H](COCCOCCOCCOC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]4OCc2ccccc2)cc1
InChIInChI=1S/C60H68O13/c1-7-19-46(20-8-1)37-65-45-60-58(70-42-51-29-17-6-18-30-51)55(67-39-48-23-11-3-12-24-48)53(72-60)44-64-36-34-62-32-31-61-33-35-63-43-52-54(66-38-47-21-9-2-10-22-47)56(68-40-49-25-13-4-14-26-49)57(59(71-52)73-60)69-41-50-27-15-5-16-28-50/h1-30,52-59H,31-45H2/t52-,53-,54+,55-,56+,57-,58+,59-,60+/m1/s1
InChIKeyPMBQDSQMBMIACY-SJUTUMDNSA-N
MW997.19 g/mol
LogP9.05
Rot. Bonds19

About (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

(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 (PubChem CID 177408052) has the molecular formula C60H68O13 and a molecular weight of 997.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177408052
Molecular FormulaC60H68O13
Molecular Weight997.19 g/mol
Exact Mass996.47
IUPAC Name(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
SMILESc1ccc(COC[C@@]23O[C@H]4O[C@H](COCCOCCOCCOC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]4OCc2ccccc2)cc1
InChIInChI=1S/C60H68O13/c1-7-19-46(20-8-1)37-65-45-60-58(70-42-51-29-17-6-18-30-51)55(67-39-48-23-11-3-12-24-48)53(72-60)44-64-36-34-62-32-31-61-33-35-63-43-52-54(66-38-47-21-9-2-10-22-47)56(68-40-49-25-13-4-14-26-49)57(59(71-52)73-60)69-41-50-27-15-5-16-28-50/h1-30,52-59H,31-45H2/t52-,53-,54+,55-,56+,57-,58+,59-,60+/m1/s1
InChIKeyPMBQDSQMBMIACY-SJUTUMDNSA-N
XLogP9.05
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.19
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

[(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
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(1S,5R,6S,7R,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-3,9-dioxabicyclo[3.3.1]nonane
CID 135011626
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
CID 15484325
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(COC[C@@]23O[C@H]4O[C@H](COCCOCCOCCOC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]4OCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is PMBQDSQMBMIACY-SJUTUMDNSA-N. The full InChI is InChI=1S/C60H68O13/c1-7-19-46(20-8-1)37-65-45-60-58(70-42-51-29-17-6-18-30-51)55(67-39-48-23-11-3-12-24-48)53(72-60)44-64-36-34-62-32-31-61-33-35-63-43-52-54(66-38-47-21-9-2-10-22-47)56(68-40-49-25-13-4-14-26-49)57(59(71-52)73-60)69-41-50-27-15-5-16-28-50/h1-30,52-59H,31-45H2/t52-,53-,54+,55-,56+,57-,58+,59-,60+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 997.19 g/mol, XLogP of 9.05, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177408052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).