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

C21H18O7 — CID 70396475

IUPAC(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O)C[C@@](O)(C(C)=O)C3
InChIInChI=1S/C21H18O7/c1-9(22)21(27)7-10-5-14-17(20(26)16(10)15(23)8-21)19(25)12-4-3-11(28-2)6-13(12)18(14)24/h3-6,15,23,26-27H,7-8H2,1-2H3/t15-,21+/m0/s1
InChIKeyXAXDEAZXHYBQTQ-YCRPNKLZSA-N
MW382.37 g/mol
LogP1.48
Rot. Bonds2

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

(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70396475) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID70396475
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O)C[C@@](O)(C(C)=O)C3
InChIInChI=1S/C21H18O7/c1-9(22)21(27)7-10-5-14-17(20(26)16(10)15(23)8-21)19(25)12-4-3-11(28-2)6-13(12)18(14)24/h3-6,15,23,26-27H,7-8H2,1-2H3/t15-,21+/m0/s1
InChIKeyXAXDEAZXHYBQTQ-YCRPNKLZSA-N
XLogP1.48
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 70603459
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
(2S,4R)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
CID 162953488
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
9-acetyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13453494
(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
CID 23260017
(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione
CID 13264180
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 70886719
(7R,8S,9R)-4,6,9-trihydroxy-2,8-dimethoxy-9-methyl-7-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130194203
2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
CID 67808415

Frequently Asked Questions

What is the IUPAC name of (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 70396475) is (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O)C[C@@](O)(C(C)=O)C3.
What is the InChIKey of (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is XAXDEAZXHYBQTQ-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H18O7/c1-9(22)21(27)7-10-5-14-17(20(26)16(10)15(23)8-21)19(25)12-4-3-11(28-2)6-13(12)18(14)24/h3-6,15,23,26-27H,7-8H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 382.37 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-9-acetyl-6,7,9-trihydroxy-2-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70396475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).