(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H20F3NO7 — CID 90810724

IUPAC(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(C(F)(F)F)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H20F3NO7/c27-26(28,29)12-3-1-10(2-4-12)14-5-6-16(31)19-15(14)8-11-7-13-9-17(32)20(24(30)36)23(35)25(13,37)22(34)18(11)21(19)33/h1-6,11,13,18,20,31,37H,7-9H2,(H2,30,36)/t11-,13+,18?,20?,25+/m1/s1
InChIKeyQYTKKWKZBQTTKV-UQUXMHMGSA-N
MW515.44 g/mol
LogP2.01
Rot. Bonds2

About (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90810724) has the molecular formula C26H20F3NO7 and a molecular weight of 515.44 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90810724
Molecular FormulaC26H20F3NO7
Molecular Weight515.44 g/mol
Exact Mass515.12
IUPAC Name(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(C(F)(F)F)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H20F3NO7/c27-26(28,29)12-3-1-10(2-4-12)14-5-6-16(31)19-15(14)8-11-7-13-9-17(32)20(24(30)36)23(35)25(13,37)22(34)18(11)21(19)33/h1-6,11,13,18,20,31,37H,7-9H2,(H2,30,36)/t11-,13+,18?,20?,25+/m1/s1
InChIKeyQYTKKWKZBQTTKV-UQUXMHMGSA-N
XLogP2.01
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

4-Keto-ATC
CID 54675781
4-Dedimethylamino-4-oxo-anhydrotetracycline
CID 122706347
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 73707525
(12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-2-carboxamide
CID 54719888
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 9827591
(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10119065
(4R,4aR,5aS,12aR)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10481979
(4S,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56967705
(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627566
4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride
CID 58627700
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647381
(4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647522

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90810724) is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(C(F)(F)F)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is QYTKKWKZBQTTKV-UQUXMHMGSA-N. The full InChI is InChI=1S/C26H20F3NO7/c27-26(28,29)12-3-1-10(2-4-12)14-5-6-16(31)19-15(14)8-11-7-13-9-17(32)20(24(30)36)23(35)25(13,37)22(34)18(11)21(19)33/h1-6,11,13,18,20,31,37H,7-9H2,(H2,30,36)/t11-,13+,18?,20?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 515.44 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90810724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).