[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate

C23H23NO8 — CID 53391086

IUPAC[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](N)C[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H]1C
InChIInChI=1S/C23H23NO8/c1-10-23(32-11(2)25)15(24)8-17(31-10)30-9-12-7-16(26)18-19(20(12)27)22(29)14-6-4-3-5-13(14)21(18)28/h3-7,10,15,17,23,26-27H,8-9,24H2,1-2H3/t10-,15+,17+,23-/m0/s1
InChIKeyRNPVWXNWFSVREU-NWQASQBSSA-N
MW441.44 g/mol
LogP1.78
Rot. Bonds4

About [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate

[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate (PubChem CID 53391086) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
PubChem CID53391086
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Name[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](N)C[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H]1C
InChIInChI=1S/C23H23NO8/c1-10-23(32-11(2)25)15(24)8-17(31-10)30-9-12-7-16(26)18-19(20(12)27)22(29)14-6-4-3-5-13(14)21(18)28/h3-7,10,15,17,23,26-27H,8-9,24H2,1-2H3/t10-,15+,17+,23-/m0/s1
InChIKeyRNPVWXNWFSVREU-NWQASQBSSA-N
XLogP1.78
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 53390825
2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
CID 53390994
1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 53390995
3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 71263787
2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
CID 71458122
3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 53339886
(7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 24786187
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
CID 155468795
3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione
CID 155027027
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-1-hydroxy-3,4-dimethylpent-2-en-2-yl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 158042285
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 14032076

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate (CID 53391086) is [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](N)C[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@H]1C.
What is the InChIKey of [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate?
The InChIKey is RNPVWXNWFSVREU-NWQASQBSSA-N. The full InChI is InChI=1S/C23H23NO8/c1-10-23(32-11(2)25)15(24)8-17(31-10)30-9-12-7-16(26)18-19(20(12)27)22(29)14-6-4-3-5-13(14)21(18)28/h3-7,10,15,17,23,26-27H,8-9,24H2,1-2H3/t10-,15+,17+,23-/m0/s1.
What are the key properties of [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 441.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 53391086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).