(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C21H18O6 — CID 70886719

IUPAC(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](C)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H18O6/c1-9-7-21(27,10(2)22)8-13-14(9)20(26)16-15(19(13)25)17(23)11-5-3-4-6-12(11)18(16)24/h3-6,9,25-27H,7-8H2,1-2H3/t9-,21+/m0/s1
InChIKeyMNHFASOBAYKVJC-JLTPVHFHSA-N
MW366.37 g/mol
LogP2.24
Rot. Bonds1

About (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70886719) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID70886719
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](C)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H18O6/c1-9-7-21(27,10(2)22)8-13-14(9)20(26)16-15(19(13)25)17(23)11-5-3-4-6-12(11)18(16)24/h3-6,9,25-27H,7-8H2,1-2H3/t9-,21+/m0/s1
InChIKeyMNHFASOBAYKVJC-JLTPVHFHSA-N
XLogP2.24
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(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
(7S,9R)-9-acetyl-7-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166688276
(7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130330353
bis((7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione);hydrochloride
CID 87815174
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;dihydrochloride
CID 23621257
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
(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
CID 23260017
(7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59913092
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 100965983
[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate
CID 59076438

Frequently Asked Questions

What is the IUPAC name of (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 70886719) is (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](C)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is MNHFASOBAYKVJC-JLTPVHFHSA-N. The full InChI is InChI=1S/C21H18O6/c1-9-7-21(27,10(2)22)8-13-14(9)20(26)16-15(19(13)25)17(23)11-5-3-4-6-12(11)18(16)24/h3-6,9,25-27H,7-8H2,1-2H3/t9-,21+/m0/s1.
What are the key properties of (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 366.37 g/mol, XLogP of 2.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70886719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).