(7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H21ClO7Se — CID 10348051

IUPAC(7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3[Se]c1ccccc1Cl
InChIInChI=1S/C27H21ClO7Se/c1-12(29)27(34)10-14-20(18(11-27)36-17-9-4-3-7-15(17)28)26(33)22-21(24(14)31)23(30)13-6-5-8-16(35-2)19(13)25(22)32/h3-9,18,31,33-34H,10-11H2,1-2H3/t18-,27-/m0/s1
InChIKeyFESQLRNTNIVUDZ-MYUZEXMDSA-N
MW571.87 g/mol
LogP2.87
Rot. Bonds4

About (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 10348051) has the molecular formula C27H21ClO7Se and a molecular weight of 571.87 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID10348051
Molecular FormulaC27H21ClO7Se
Molecular Weight571.87 g/mol
Exact Mass572.01
IUPAC Name(7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3[Se]c1ccccc1Cl
InChIInChI=1S/C27H21ClO7Se/c1-12(29)27(34)10-14-20(18(11-27)36-17-9-4-3-7-15(17)28)26(33)22-21(24(14)31)23(30)13-6-5-8-16(35-2)19(13)25(22)32/h3-9,18,31,33-34H,10-11H2,1-2H3/t18-,27-/m0/s1
InChIKeyFESQLRNTNIVUDZ-MYUZEXMDSA-N
XLogP2.87
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.87
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
(9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-4-methoxy-7,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 160980319
(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 118584244
(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 147260872
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835410
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25007338
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
(7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 98077723
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90680307

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 10348051) is (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3[Se]c1ccccc1Cl.
What is the InChIKey of (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is FESQLRNTNIVUDZ-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H21ClO7Se/c1-12(29)27(34)10-14-20(18(11-27)36-17-9-4-3-7-15(17)28)26(33)22-21(24(14)31)23(30)13-6-5-8-16(35-2)19(13)25(22)32/h3-9,18,31,33-34H,10-11H2,1-2H3/t18-,27-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 571.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-7-(2-chlorophenyl)selanyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 10348051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).