[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate

C22H20O9 — CID 14832179

IUPAC[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
SMILESCC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1OC(C)=O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C22H20O9/c1-3-22(30)7-11(25)13-16(21(22)31-8(2)23)20(29)14-15(19(13)28)18(27)12-9(17(14)26)5-4-6-10(12)24/h4-6,11,21,24-25,28-30H,3,7H2,1-2H3/t11-,21+,22+/m0/s1
InChIKeyJOAURUSBOAUEED-TUIGOVRASA-N
MW428.39 g/mol
LogP1.76
Rot. Bonds2

About [(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate

[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate (PubChem CID 14832179) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is [(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
PubChem CID14832179
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
SMILESCC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1OC(C)=O)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C22H20O9/c1-3-22(30)7-11(25)13-16(21(22)31-8(2)23)20(29)14-15(19(13)28)18(27)12-9(17(14)26)5-4-6-10(12)24/h4-6,11,21,24-25,28-30H,3,7H2,1-2H3/t11-,21+,22+/m0/s1
InChIKeyJOAURUSBOAUEED-TUIGOVRASA-N
XLogP1.76
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 51.76
H-Bond Donors ≤ 55
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

(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
CID 90657197
(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 90657196
methyl (1R,2S,4R)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162958247
(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)-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-[(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
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
10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 53463335
10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 11757496
(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)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 15559458
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066

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-tetracen-1-yl] acetate?
The IUPAC name of [(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate (CID 14832179) is [(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate.
What is the SMILES notation for [(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate?
The canonical SMILES for [(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate is CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1OC(C)=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-tetracen-1-yl] acetate?
The InChIKey is JOAURUSBOAUEED-TUIGOVRASA-N. The full InChI is InChI=1S/C22H20O9/c1-3-22(30)7-11(25)13-16(21(22)31-8(2)23)20(29)14-15(19(13)28)18(27)12-9(17(14)26)5-4-6-10(12)24/h4-6,11,21,24-25,28-30H,3,7H2,1-2H3/t11-,21+,22+/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-tetracen-1-yl] acetate?
[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate has a molecular weight of 428.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 5 hydrogen bond donors, and 9 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-tetracen-1-yl] acetate is sourced from PubChem (CID 14832179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).