[(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate

C41H58O25 — CID 89003165

IUPAC[(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C(C)C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](O[C@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C41H58O25/c1-16(2)30-34(56-21(7)46)35(57-22(8)47)32(27(62-30)13-52-17(3)42)65-41-39(61-26(12)51)37(59-24(10)49)33(29(64-41)15-54-19(5)44)66-40-38(60-25(11)50)36(58-23(9)48)31(55-20(6)45)28(63-40)14-53-18(4)43/h16,27-41H,13-15H2,1-12H3/t27?,28?,29?,30-,31-,32+,33-,34?,35-,36-,37-,38?,39?,40+,41-/m0/s1
InChIKeyVRCGLKTVSROPJD-RAJZIBLXSA-N
MW950.89 g/mol
LogP-0.16
Rot. Bonds18

About [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate

[(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate (PubChem CID 89003165) has the molecular formula C41H58O25 and a molecular weight of 950.89 g/mol. Its IUPAC name is [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate
PubChem CID89003165
Molecular FormulaC41H58O25
Molecular Weight950.89 g/mol
Exact Mass950.33
IUPAC Name[(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C(C)C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](O[C@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C41H58O25/c1-16(2)30-34(56-21(7)46)35(57-22(8)47)32(27(62-30)13-52-17(3)42)65-41-39(61-26(12)51)37(59-24(10)49)33(29(64-41)15-54-19(5)44)66-40-38(60-25(11)50)36(58-23(9)48)31(55-20(6)45)28(63-40)14-53-18(4)43/h16,27-41H,13-15H2,1-12H3/t27?,28?,29?,30-,31-,32+,33-,34?,35-,36-,37-,38?,39?,40+,41-/m0/s1
InChIKeyVRCGLKTVSROPJD-RAJZIBLXSA-N
XLogP-0.16
TPSA309.15 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.89
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate (CID 89003165) is [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](C(C)C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](O[C@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate?
The InChIKey is VRCGLKTVSROPJD-RAJZIBLXSA-N. The full InChI is InChI=1S/C41H58O25/c1-16(2)30-34(56-21(7)46)35(57-22(8)47)32(27(62-30)13-52-17(3)42)65-41-39(61-26(12)51)37(59-24(10)49)33(29(64-41)15-54-19(5)44)66-40-38(60-25(11)50)36(58-23(9)48)31(55-20(6)45)28(63-40)14-53-18(4)43/h16,27-41H,13-15H2,1-12H3/t27?,28?,29?,30-,31-,32+,33-,34?,35-,36-,37-,38?,39?,40+,41-/m0/s1.
What are the key properties of [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate?
[(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate has a molecular weight of 950.89 g/mol, XLogP of -0.16, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-propan-2-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 89003165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).