[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

C26H40O17 — CID 91850286

IUPAC[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O)[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@H]1C
InChIInChI=1S/C26H40O17/c1-8-15(31)20(16(32)24(34)35-8)42-26-23(41-14(7)30)22(19(10(3)37-26)39-12(5)28)43-25-17(33)21(40-13(6)29)18(9(2)36-25)38-11(4)27/h8-10,15-26,31-34H,1-7H3/t8-,9-,10-,15-,16+,17+,18-,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1
InChIKeyJHDMLHYQNZWHCF-WKPFRLHPSA-N
MW624.59 g/mol
LogP-2.21
Rot. Bonds8

About [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 91850286) has the molecular formula C26H40O17 and a molecular weight of 624.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID91850286
Molecular FormulaC26H40O17
Molecular Weight624.59 g/mol
Exact Mass624.23
IUPAC Name[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O)[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@H]1C
InChIInChI=1S/C26H40O17/c1-8-15(31)20(16(32)24(34)35-8)42-26-23(41-14(7)30)22(19(10(3)37-26)39-12(5)28)43-25-17(33)21(40-13(6)29)18(9(2)36-25)38-11(4)27/h8-10,15-26,31-34H,1-7H3/t8-,9-,10-,15-,16+,17+,18-,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1
InChIKeyJHDMLHYQNZWHCF-WKPFRLHPSA-N
XLogP-2.21
TPSA232.27 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate 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

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 91861049
[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl] acetate
CID 91855323
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25010114
[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
CID 91846677
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91856640
(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91851139
[(2S,3R,4R,5R,6S)-5-methoxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 156615243
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 15043215
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
N-[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]acetamide
CID 91846690

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (CID 91850286) is [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O)[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is JHDMLHYQNZWHCF-WKPFRLHPSA-N. The full InChI is InChI=1S/C26H40O17/c1-8-15(31)20(16(32)24(34)35-8)42-26-23(41-14(7)30)22(19(10(3)37-26)39-12(5)28)43-25-17(33)21(40-13(6)29)18(9(2)36-25)38-11(4)27/h8-10,15-26,31-34H,1-7H3/t8-,9-,10-,15-,16+,17+,18-,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 624.59 g/mol, XLogP of -2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91850286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).