6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione

C26H25F3N2O10S — CID 54242132

IUPAC6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CN1CCN(S(=O)(=O)C(F)(F)F)CC1)CC3O
InChIInChI=1S/C26H25F3N2O10S/c1-41-15-4-2-3-12-18(15)24(37)20-19(21(12)34)22(35)13-9-25(38,10-14(32)17(13)23(20)36)16(33)11-30-5-7-31(8-6-30)42(39,40)26(27,28)29/h2-4,14,32,35-36,38H,5-11H2,1H3
InChIKeyQQSXCZIYYGYPHT-UHFFFAOYSA-N
MW614.55 g/mol
LogP0.63
Rot. Bonds5

About 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione

6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 54242132) has the molecular formula C26H25F3N2O10S and a molecular weight of 614.55 g/mol. Its IUPAC name is 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID54242132
Molecular FormulaC26H25F3N2O10S
Molecular Weight614.55 g/mol
Exact Mass614.12
IUPAC Name6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CN1CCN(S(=O)(=O)C(F)(F)F)CC1)CC3O
InChIInChI=1S/C26H25F3N2O10S/c1-41-15-4-2-3-12-18(15)24(37)20-19(21(12)34)22(35)13-9-25(38,10-14(32)17(13)23(20)36)16(33)11-30-5-7-31(8-6-30)42(39,40)26(27,28)29/h2-4,14,32,35-36,38H,5-11H2,1H3
InChIKeyQQSXCZIYYGYPHT-UHFFFAOYSA-N
XLogP0.63
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

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
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636701
9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 54310816
(7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 97295771
N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
CID 101432074
9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 70603459
(7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70372615
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 20605149
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112

Frequently Asked Questions

What is the IUPAC name of 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione (CID 54242132) is 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CN1CCN(S(=O)(=O)C(F)(F)F)CC1)CC3O.
What is the InChIKey of 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is QQSXCZIYYGYPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O10S/c1-41-15-4-2-3-12-18(15)24(37)20-19(21(12)34)22(35)13-9-25(38,10-14(32)17(13)23(20)36)16(33)11-30-5-7-31(8-6-30)42(39,40)26(27,28)29/h2-4,14,32,35-36,38H,5-11H2,1H3.
What are the key properties of 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?
6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 614.55 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 54242132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).