[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C65H70Cl2FNO19 — CID 134937115

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](F)O[C@@H]2COCc2ccccc2)O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)CCl)[C@@H]1OC(=O)CCl
InChIInChI=1S/C65H70Cl2FNO19/c1-38-51(77-33-41-22-12-7-13-23-41)55(78-34-42-24-14-8-15-25-42)57(79-35-43-26-16-9-17-27-43)62(81-38)88-54-50(69-60(73)44-28-18-19-29-45(44)61(69)74)59(68)83-46(36-76-32-40-20-10-6-11-21-40)52(54)87-63-58(82-39(2)70)56(86-49(72)31-67)53(85-48(71)30-66)47(84-63)37-80-64(75)65(3,4)5/h6-29,38,46-47,50-59,62-63H,30-37H2,1-5H3/t38-,46+,47+,50+,51+,52+,53-,54+,55+,56-,57-,58+,59+,62-,63-/m0/s1
InChIKeySXSDBXBPTHOHSF-TXBRTKDASA-N
MW1259.17 g/mol
LogP8.38
Rot. Bonds25

About [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134937115) has the molecular formula C65H70Cl2FNO19 and a molecular weight of 1259.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID134937115
Molecular FormulaC65H70Cl2FNO19
Molecular Weight1259.17 g/mol
Exact Mass1257.39
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](F)O[C@@H]2COCc2ccccc2)O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)CCl)[C@@H]1OC(=O)CCl
InChIInChI=1S/C65H70Cl2FNO19/c1-38-51(77-33-41-22-12-7-13-23-41)55(78-34-42-24-14-8-15-25-42)57(79-35-43-26-16-9-17-27-43)62(81-38)88-54-50(69-60(73)44-28-18-19-29-45(44)61(69)74)59(68)83-46(36-76-32-40-20-10-6-11-21-40)52(54)87-63-58(82-39(2)70)56(86-49(72)31-67)53(85-48(71)30-66)47(84-63)37-80-64(75)65(3,4)5/h6-29,38,46-47,50-59,62-63H,30-37H2,1-5H3/t38-,46+,47+,50+,51+,52+,53-,54+,55+,56-,57-,58+,59+,62-,63-/m0/s1
InChIKeySXSDBXBPTHOHSF-TXBRTKDASA-N
XLogP8.38
TPSA225.65 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.17
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11029643
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-methylsulfanyl-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102009521
2-[(2S,3R,4R,5S,6R)-2-fluoro-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
CID 10920234
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10975377
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[(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
[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 101081144
[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642764
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-6-[[5-acetyloxy-4-[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 172642789
[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 140560784

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134937115) is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](F)O[C@@H]2COCc2ccccc2)O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)CCl)[C@@H]1OC(=O)CCl.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SXSDBXBPTHOHSF-TXBRTKDASA-N. The full InChI is InChI=1S/C65H70Cl2FNO19/c1-38-51(77-33-41-22-12-7-13-23-41)55(78-34-42-24-14-8-15-25-42)57(79-35-43-26-16-9-17-27-43)62(81-38)88-54-50(69-60(73)44-28-18-19-29-45(44)61(69)74)59(68)83-46(36-76-32-40-20-10-6-11-21-40)52(54)87-63-58(82-39(2)70)56(86-49(72)31-67)53(85-48(71)30-66)47(84-63)37-80-64(75)65(3,4)5/h6-29,38,46-47,50-59,62-63H,30-37H2,1-5H3/t38-,46+,47+,50+,51+,52+,53-,54+,55+,56-,57-,58+,59+,62-,63-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1259.17 g/mol, XLogP of 8.38, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134937115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).