[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

C65H67NO28 — CID 100968507

IUPAC[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H]([C@H](CO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C65H67NO28/c1-9-29-79-64-57(93-62(78)42-25-17-12-18-26-42)54(92-61(77)41-23-15-11-16-24-41)50(91-60(76)40-21-13-10-14-22-40)47(90-64)32-82-65-56(88-39(8)73)55(87-38(7)72)53(86-37(6)71)51(94-65)45(83-34(3)68)31-81-63-48(66-58(74)43-27-19-20-28-44(43)59(66)75)52(85-36(5)70)49(84-35(4)69)46(89-63)30-80-33(2)67/h9-28,45-57,63-65H,1,29-32H2,2-8H3/t45-,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57+,63+,64-,65-/m0/s1
InChIKeyXZVDAFOBBNONJT-YYWBWUFWSA-N
MW1310.23 g/mol
LogP3.89
Rot. Bonds25

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 100968507) has the molecular formula C65H67NO28 and a molecular weight of 1310.23 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
PubChem CID100968507
Molecular FormulaC65H67NO28
Molecular Weight1310.23 g/mol
Exact Mass1309.38
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H]([C@H](CO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C65H67NO28/c1-9-29-79-64-57(93-62(78)42-25-17-12-18-26-42)54(92-61(77)41-23-15-11-16-24-41)50(91-60(76)40-21-13-10-14-22-40)47(90-64)32-82-65-56(88-39(8)73)55(87-38(7)72)53(86-37(6)71)51(94-65)45(83-34(3)68)31-81-63-48(66-58(74)43-27-19-20-28-44(43)59(66)75)52(85-36(5)70)49(84-35(4)69)46(89-63)30-80-33(2)67/h9-28,45-57,63-65H,1,29-32H2,2-8H3/t45-,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57+,63+,64-,65-/m0/s1
InChIKeyXZVDAFOBBNONJT-YYWBWUFWSA-N
XLogP3.89
TPSA355.76 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 23244537
[3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 172642564
[(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,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[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,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,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
[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
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10974110
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (CID 100968507) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is C=CCO[C@H]1O[C@H](CO[C@H]2O[C@H]([C@H](CO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The InChIKey is XZVDAFOBBNONJT-YYWBWUFWSA-N. The full InChI is InChI=1S/C65H67NO28/c1-9-29-79-64-57(93-62(78)42-25-17-12-18-26-42)54(92-61(77)41-23-15-11-16-24-41)50(91-60(76)40-21-13-10-14-22-40)47(90-64)32-82-65-56(88-39(8)73)55(87-38(7)72)53(86-37(6)71)51(94-65)45(83-34(3)68)31-81-63-48(66-58(74)43-27-19-20-28-44(43)59(66)75)52(85-36(5)70)49(84-35(4)69)46(89-63)30-80-33(2)67/h9-28,45-57,63-65H,1,29-32H2,2-8H3/t45-,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57+,63+,64-,65-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1310.23 g/mol, XLogP of 3.89, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-prop-2-enoxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 100968507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).