[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C28H38O19 — CID 22822747

IUPAC[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)[C@](O[C@]2(C(C)=O)[C@@H](CO)O[C@@H](O)[C@H](O)[C@]2(OC(C)=O)C(C)=O)(C(C)=O)O[C@H](CO)[C@@H](O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C28H38O19/c1-11(31)24(20(10-30)42-23(41)22(40)25(24,12(2)32)43-16(6)36)47-28(15(5)35)27(14(4)34,45-18(8)38)26(13(3)33,44-17(7)37)21(39)19(9-29)46-28/h19-23,29-30,39-41H,9-10H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyXBTMNVKLBZDUGM-OGJTXBNISA-N
MW678.59 g/mol
LogP-3.89
Rot. Bonds12

About [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 22822747) has the molecular formula C28H38O19 and a molecular weight of 678.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID22822747
Molecular FormulaC28H38O19
Molecular Weight678.59 g/mol
Exact Mass678.20
IUPAC Name[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)[C@](O[C@]2(C(C)=O)[C@@H](CO)O[C@@H](O)[C@H](O)[C@]2(OC(C)=O)C(C)=O)(C(C)=O)O[C@H](CO)[C@@H](O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C28H38O19/c1-11(31)24(20(10-30)42-23(41)22(40)25(24,12(2)32)43-16(6)36)47-28(15(5)35)27(14(4)34,45-18(8)38)26(13(3)33,44-17(7)37)21(39)19(9-29)46-28/h19-23,29-30,39-41H,9-10H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyXBTMNVKLBZDUGM-OGJTXBNISA-N
XLogP-3.89
TPSA293.09 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.59
LogP ≤ 5-3.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 22822747) is [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is CC(=O)O[C@@]1(C(C)=O)[C@](O[C@]2(C(C)=O)[C@@H](CO)O[C@@H](O)[C@H](O)[C@]2(OC(C)=O)C(C)=O)(C(C)=O)O[C@H](CO)[C@@H](O)[C@@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is XBTMNVKLBZDUGM-OGJTXBNISA-N. The full InChI is InChI=1S/C28H38O19/c1-11(31)24(20(10-30)42-23(41)22(40)25(24,12(2)32)43-16(6)36)47-28(15(5)35)27(14(4)34,45-18(8)38)26(13(3)33,44-17(7)37)21(39)19(9-29)46-28/h19-23,29-30,39-41H,9-10H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 678.59 g/mol, XLogP of -3.89, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2,3,4-triacetyl-3-acetyloxy-2-[(2R,3R,4R,5R,6R)-3,4-diacetyl-4-acetyloxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 22822747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).