3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione

C21H21NO7 — CID 53339886

IUPAC3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESC[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@@H]1O
InChIInChI=1S/C21H21NO7/c1-9-19(25)13(22)7-16(29-9)28-8-10-5-12-18(15(24)6-10)21(27)17-11(20(12)26)3-2-4-14(17)23/h2-6,9,13,16,19,23-25H,7-8,22H2,1H3/t9-,13+,16-,19-/m1/s1
InChIKeyFGKGGXAKBOJDGK-WCSJZASUSA-N
MW399.40 g/mol
LogP1.21
Rot. Bonds3

About 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione

3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 53339886) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
PubChem CID53339886
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESC[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@@H]1O
InChIInChI=1S/C21H21NO7/c1-9-19(25)13(22)7-16(29-9)28-8-10-5-12-18(15(24)6-10)21(27)17-11(20(12)26)3-2-4-14(17)23/h2-6,9,13,16,19,23-25H,7-8,22H2,1H3/t9-,13+,16-,19-/m1/s1
InChIKeyFGKGGXAKBOJDGK-WCSJZASUSA-N
XLogP1.21
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 71263787
(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162973728
methyl (1R,2R)-4-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177496457
1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 101405539
(7S,9R,10R)-10-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 11755675
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10051657
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
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
methyl (1R,2R)-4-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177413969
(6R,6aS,7S,9S,10aS)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-6a,7,8,10,10a,11-hexahydro-6H-tetracene-5,12-dione
CID 162902210
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
CID 53391086
(9S)-9-acetyl-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134692768

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione (CID 53339886) is 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione is C[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@@H]1O.
What is the InChIKey of 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is FGKGGXAKBOJDGK-WCSJZASUSA-N. The full InChI is InChI=1S/C21H21NO7/c1-9-19(25)13(22)7-16(29-9)28-8-10-5-12-18(15(24)6-10)21(27)17-11(20(12)26)3-2-4-14(17)23/h2-6,9,13,16,19,23-25H,7-8,22H2,1H3/t9-,13+,16-,19-/m1/s1.
What are the key properties of 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 399.40 g/mol, XLogP of 1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 53339886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).