(9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione

C21H20O7 — CID 177375408

IUPAC(9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](C)(O)C(O)C3
InChIInChI=1S/C21H20O7/c1-8-4-5-9-13(20(8)28-3)19(26)15-14(16(9)23)18(25)11-7-21(2,27)12(22)6-10(11)17(15)24/h4-5,12,22,24-25,27H,6-7H2,1-3H3/t12?,21-/m0/s1
InChIKeyGSGHKPVESIEVSW-FHQWGVRCSA-N
MW384.38 g/mol
LogP1.40
Rot. Bonds1

About (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione

(9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 177375408) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID177375408
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](C)(O)C(O)C3
InChIInChI=1S/C21H20O7/c1-8-4-5-9-13(20(8)28-3)19(26)15-14(16(9)23)18(25)11-7-21(2,27)12(22)6-10(11)17(15)24/h4-5,12,22,24-25,27H,6-7H2,1-3H3/t12?,21-/m0/s1
InChIKeyGSGHKPVESIEVSW-FHQWGVRCSA-N
XLogP1.40
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.40
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'}

Analyze (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
CID 86142829
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
2,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 153366545
(4S,4aS,9aR)-4a,9a-dichloro-4,8-dimethoxy-7-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
CID 100994919
1,3,8-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione
CID 25203826
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
1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102067248
2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142963306

Frequently Asked Questions

What is the IUPAC name of (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 177375408) is (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione is COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](C)(O)C(O)C3.
What is the InChIKey of (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is GSGHKPVESIEVSW-FHQWGVRCSA-N. The full InChI is InChI=1S/C21H20O7/c1-8-4-5-9-13(20(8)28-3)19(26)15-14(16(9)23)18(25)11-7-21(2,27)12(22)6-10(11)17(15)24/h4-5,12,22,24-25,27H,6-7H2,1-3H3/t12?,21-/m0/s1.
What are the key properties of (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione?
(9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 384.38 g/mol, XLogP of 1.40, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6,8,9,11-tetrahydroxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 177375408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).