[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

C46H55NO27 — CID 172642861

IUPAC[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C1OC(C)=O
InChIInChI=1S/C46H55NO27/c1-18(48)60-15-30-34(63-21(4)51)37(65-23(6)53)33(47-42(58)28-13-11-12-14-29(28)43(47)59)44(70-30)74-39-35(64-22(5)52)31(16-61-19(2)49)72-46(41(39)68-26(9)56)73-36-32(17-62-20(3)50)71-45(69-27(10)57)40(67-25(8)55)38(36)66-24(7)54/h11-14,30-41,44-46H,15-17H2,1-10H3
InChIKeyFCJSZCYOJIMFCT-UHFFFAOYSA-N
MW1053.93 g/mol
LogP-0.56
Rot. Bonds18

About [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 172642861) has the molecular formula C46H55NO27 and a molecular weight of 1053.93 g/mol. Its IUPAC name is [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID172642861
Molecular FormulaC46H55NO27
Molecular Weight1053.93 g/mol
Exact Mass1053.30
IUPAC Name[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C1OC(C)=O
InChIInChI=1S/C46H55NO27/c1-18(48)60-15-30-34(63-21(4)51)37(65-23(6)53)33(47-42(58)28-13-11-12-14-29(28)43(47)59)44(70-30)74-39-35(64-22(5)52)31(16-61-19(2)49)72-46(41(39)68-26(9)56)73-36-32(17-62-20(3)50)71-45(69-27(10)57)40(67-25(8)55)38(36)66-24(7)54/h11-14,30-41,44-46H,15-17H2,1-10H3
InChIKeyFCJSZCYOJIMFCT-UHFFFAOYSA-N
XLogP-0.56
TPSA346.53 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.93
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2R,3S,4S,5R,6R)-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 11967231
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-6-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101006419
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 140539163
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102182600
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 10677084
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 88950657
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 11788164
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10964106

Frequently Asked Questions

What is the IUPAC name of [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 172642861) is [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C1OC(C)=O.
What is the InChIKey of [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FCJSZCYOJIMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55NO27/c1-18(48)60-15-30-34(63-21(4)51)37(65-23(6)53)33(47-42(58)28-13-11-12-14-29(28)43(47)59)44(70-30)74-39-35(64-22(5)52)31(16-61-19(2)49)72-46(41(39)68-26(9)56)73-36-32(17-62-20(3)50)71-45(69-27(10)57)40(67-25(8)55)38(36)66-24(7)54/h11-14,30-41,44-46H,15-17H2,1-10H3.
What are the key properties of [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1053.93 g/mol, XLogP of -0.56, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 172642861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).