(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C21H20O8 — CID 92969709

IUPAC(9S)-9-[(1S)-1,2-dihydroxyethyl]-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@@H](O)CO)CC3
InChIInChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13-,21-/m0/s1
InChIKeyIGJIPNOEJDYNRR-ZSEKCTLFSA-N
MW400.38 g/mol
LogP0.45
Rot. Bonds3

About (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 92969709) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID92969709
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name(9S)-9-[(1S)-1,2-dihydroxyethyl]-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@@H](O)CO)CC3
InChIInChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13-,21-/m0/s1
InChIKeyIGJIPNOEJDYNRR-ZSEKCTLFSA-N
XLogP0.45
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.45
H-Bond Donors ≤ 55
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

6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 123421599
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 73087930
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
CID 142048078
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10256868
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
(7R,9S)-7-[(2S,4S,5R,6R)-4-(decylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1R)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 96582448
9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 53462548
6,11-dihydroxy-8-(2-hydroxyethanimidoyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 144566328
[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate
CID 10052723

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 92969709) is (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (9S)-9-[(1S)-1,2-dihydroxyethyl]-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@@H](O)CO)CC3.
What is the InChIKey of (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is IGJIPNOEJDYNRR-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13-,21-/m0/s1.
What are the key properties of (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 400.38 g/mol, XLogP of 0.45, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 92969709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).