9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C21H20O7 — CID 134936652

IUPAC9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCCC1(O)CCc2c(O)c3c(c(O)c2C1)C(=O)c1c(O)ccc(OC)c1C3=O
InChIInChI=1S/C21H20O7/c1-3-21(27)7-6-9-10(8-21)18(24)16-15(17(9)23)20(26)14-12(28-2)5-4-11(22)13(14)19(16)25/h4-5,22-24,27H,3,6-8H2,1-2H3
InChIKeyNUCBLKFBPYGPMB-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.22
Rot. Bonds2

About 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 134936652) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID134936652
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCCC1(O)CCc2c(O)c3c(c(O)c2C1)C(=O)c1c(O)ccc(OC)c1C3=O
InChIInChI=1S/C21H20O7/c1-3-21(27)7-6-9-10(8-21)18(24)16-15(17(9)23)20(26)14-12(28-2)5-4-11(22)13(14)19(16)25/h4-5,22-24,27H,3,6-8H2,1-2H3
InChIKeyNUCBLKFBPYGPMB-UHFFFAOYSA-N
XLogP2.22
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92969709
6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 123421599
(2R)-2-ethyl-2-hydroxy-5,8-dimethoxy-3,4-dihydronaphthalen-1-one
CID 14448209
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
CID 142048078
5,8-dihydroxy-4-methoxy-9,10-dioxoanthracene-1-carbaldehyde
CID 139659317
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
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
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 165084046
2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile
CID 23260613

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 134936652) is 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is CCC1(O)CCc2c(O)c3c(c(O)c2C1)C(=O)c1c(O)ccc(OC)c1C3=O.
What is the InChIKey of 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is NUCBLKFBPYGPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-3-21(27)7-6-9-10(8-21)18(24)16-15(17(9)23)20(26)14-12(28-2)5-4-11(22)13(14)19(16)25/h4-5,22-24,27H,3,6-8H2,1-2H3.
What are the key properties of 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 384.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 134936652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).