(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid

C21H18O9 — CID 90657197

IUPAC(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
SMILESCC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/t9-,15-,21+/m0/s1
InChIKeyBLWHPKDCXOWBOD-GSOWBQNUSA-N
MW414.37 g/mol
LogP1.33
Rot. Bonds2

About (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid

(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid (PubChem CID 90657197) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
PubChem CID90657197
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
SMILESCC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/t9-,15-,21+/m0/s1
InChIKeyBLWHPKDCXOWBOD-GSOWBQNUSA-N
XLogP1.33
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 90657196
[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
CID 14832179
methyl (1R,2S,4R)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162958247
(2S,3S,4S,5R,6S)-6-[[(7R,8R,10S)-8-ethyl-6,8,10,11-tetrahydroxy-7-methoxycarbonyl-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10438607
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
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163114149
methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate
CID 90671925
(7S,9R,10R)-10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163054680
methyl (1R,2R,4S)-4-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 90672096
methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 15559458
(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
(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163026531

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid (CID 90657197) is (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid is CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid?
The InChIKey is BLWHPKDCXOWBOD-GSOWBQNUSA-N. The full InChI is InChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/t9-,15-,21+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid?
(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid has a molecular weight of 414.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid is sourced from PubChem (CID 90657197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).