(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione

C18H21NO7 — CID 71456049

IUPAC(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILESCOCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O
InChIInChI=1S/C18H21NO7/c1-18(25)6-8-12(11(21)7-18)17(24)13-10(20)5-9(19-3-4-26-2)16(23)14(13)15(8)22/h5,11,19,21-22,24-25H,3-4,6-7H2,1-2H3/t11-,18-/m0/s1
InChIKeyJKDMCGBFZGHGIL-VOJFVSQTSA-N
MW363.37 g/mol
LogP0.33
Rot. Bonds4

About (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione

(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione (PubChem CID 71456049) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione.

Molecular Properties

Compound Name(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
PubChem CID71456049
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILESCOCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O
InChIInChI=1S/C18H21NO7/c1-18(25)6-8-12(11(21)7-18)17(24)13-10(20)5-9(19-3-4-26-2)16(23)14(13)15(8)22/h5,11,19,21-22,24-25H,3-4,6-7H2,1-2H3/t11-,18-/m0/s1
InChIKeyJKDMCGBFZGHGIL-VOJFVSQTSA-N
XLogP0.33
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
CID 23260017
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636701
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
4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
CID 171065001
5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate
CID 70522572
[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
CID 70521263
[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 57020744

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The IUPAC name of (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione (CID 71456049) is (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione.
What is the SMILES notation for (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The canonical SMILES for (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione is COCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O.
What is the InChIKey of (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
The InChIKey is JKDMCGBFZGHGIL-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H21NO7/c1-18(25)6-8-12(11(21)7-18)17(24)13-10(20)5-9(19-3-4-26-2)16(23)14(13)15(8)22/h5,11,19,21-22,24-25H,3-4,6-7H2,1-2H3/t11-,18-/m0/s1.
What are the key properties of (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione?
(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione has a molecular weight of 363.37 g/mol, XLogP of 0.33, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione is sourced from PubChem (CID 71456049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).