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

C40H58O23 — CID 59550361

IUPAC[(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](O[C@H]3C(COC(C)=O)O[C@@H](C(C)C)C(C)[C@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H58O23/c1-16(2)30-17(3)31(53-21(7)44)32(27(59-30)13-50-18(4)41)62-39-38(58-26(12)49)36(56-24(10)47)34(29(61-39)15-52-20(6)43)63-40-37(57-25(11)48)35(55-23(9)46)33(54-22(8)45)28(60-40)14-51-19(5)42/h16-17,27-40H,13-15H2,1-12H3/t17?,27?,28?,29?,30-,31+,32-,33-,34-,35-,36-,37?,38?,39-,40-/m0/s1
InChIKeyOISSTIIYVHRRTQ-PVCLVUSGSA-N
MW906.88 g/mol
LogP0.55
Rot. Bonds17

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

[(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate (PubChem CID 59550361) has the molecular formula C40H58O23 and a molecular weight of 906.88 g/mol. Its IUPAC name is [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate
PubChem CID59550361
Molecular FormulaC40H58O23
Molecular Weight906.88 g/mol
Exact Mass906.34
IUPAC Name[(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](O[C@H]3C(COC(C)=O)O[C@@H](C(C)C)C(C)[C@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H58O23/c1-16(2)30-17(3)31(53-21(7)44)32(27(59-30)13-50-18(4)41)62-39-38(58-26(12)49)36(56-24(10)47)34(29(61-39)15-52-20(6)43)63-40-37(57-25(11)48)35(55-23(9)46)33(54-22(8)45)28(60-40)14-51-19(5)42/h16-17,27-40H,13-15H2,1-12H3/t17?,27?,28?,29?,30-,31+,32-,33-,34-,35-,36-,37?,38?,39-,40-/m0/s1
InChIKeyOISSTIIYVHRRTQ-PVCLVUSGSA-N
XLogP0.55
TPSA282.85 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate (CID 59550361) is [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](O[C@H]3C(COC(C)=O)O[C@@H](C(C)C)C(C)[C@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate?
The InChIKey is OISSTIIYVHRRTQ-PVCLVUSGSA-N. The full InChI is InChI=1S/C40H58O23/c1-16(2)30-17(3)31(53-21(7)44)32(27(59-30)13-50-18(4)41)62-39-38(58-26(12)49)36(56-24(10)47)34(29(61-39)15-52-20(6)43)63-40-37(57-25(11)48)35(55-23(9)46)33(54-22(8)45)28(60-40)14-51-19(5)42/h16-17,27-40H,13-15H2,1-12H3/t17?,27?,28?,29?,30-,31+,32-,33-,34-,35-,36-,37?,38?,39-,40-/m0/s1.
What are the key properties of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate?
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate has a molecular weight of 906.88 g/mol, XLogP of 0.55, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methyl-6-propan-2-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 59550361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).