(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C31H34F3NO7 — CID 90716800

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C31H34F3NO7/c1-13(2)21-24(38)20(27(35)41)25(39)30(42)26(40)22-23(37)19-17(11-28(22,3)12-29(21,30)4)16(9-10-18(19)36)14-5-7-15(8-6-14)31(32,33)34/h5-10,13,20-22,24,26,36,38,40,42H,11-12H2,1-4H3,(H2,35,41)/t20-,21+,22-,24?,26?,28-,29-,30+/m1/s1
InChIKeyPAASACFGQFQHTQ-GRFGVWDZSA-N
MW589.61 g/mol
LogP3.26
Rot. Bonds3

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90716800) has the molecular formula C31H34F3NO7 and a molecular weight of 589.61 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90716800
Molecular FormulaC31H34F3NO7
Molecular Weight589.61 g/mol
Exact Mass589.23
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C31H34F3NO7/c1-13(2)21-24(38)20(27(35)41)25(39)30(42)26(40)22-23(37)19-17(11-28(22,3)12-29(21,30)4)16(9-10-18(19)36)14-5-7-15(8-6-14)31(32,33)34/h5-10,13,20-22,24,26,36,38,40,42H,11-12H2,1-4H3,(H2,35,41)/t20-,21+,22-,24?,26?,28-,29-,30+/m1/s1
InChIKeyPAASACFGQFQHTQ-GRFGVWDZSA-N
XLogP3.26
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722314
(4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627677
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647896
(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648219
(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58648401
(4R,4aS,5R,5aS,6S,12aS)-7-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60129699
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90697072
(4aR,5S,5aS,12aS)-6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90708509
(4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(4-fluorobutyl)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90722645
(4R,4aS,5R,5aS,6S,12aR)-7-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90744964
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90747757
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4-fluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90757654

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90716800) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is PAASACFGQFQHTQ-GRFGVWDZSA-N. The full InChI is InChI=1S/C31H34F3NO7/c1-13(2)21-24(38)20(27(35)41)25(39)30(42)26(40)22-23(37)19-17(11-28(22,3)12-29(21,30)4)16(9-10-18(19)36)14-5-7-15(8-6-14)31(32,33)34/h5-10,13,20-22,24,26,36,38,40,42H,11-12H2,1-4H3,(H2,35,41)/t20-,21+,22-,24?,26?,28-,29-,30+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 589.61 g/mol, XLogP of 3.26, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90716800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).