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

C28H24F3NO7 — CID 134184778

IUPAC(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C28H24F3NO7/c29-28(30,31)15-6-2-12(3-7-15)1-4-13-5-8-18(33)21-17(13)10-14-9-16-11-19(34)22(26(32)38)25(37)27(16,39)24(36)20(14)23(21)35/h1-8,14,16,19,22,33-35,39H,9-11H2,(H2,32,38)/b4-1+/t14-,16+,19?,22?,27+/m1/s1
InChIKeyCFKCTZBEXBFNEO-GJUCMSLRSA-N
MW543.49 g/mol
LogP2.78
Rot. Bonds3

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

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184778) has the molecular formula C28H24F3NO7 and a molecular weight of 543.49 g/mol. Its IUPAC name is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184778
Molecular FormulaC28H24F3NO7
Molecular Weight543.49 g/mol
Exact Mass543.15
IUPAC Name(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C28H24F3NO7/c29-28(30,31)15-6-2-12(3-7-15)1-4-13-5-8-18(33)21-17(13)10-14-9-16-11-19(34)22(26(32)38)25(37)27(16,39)24(36)20(14)23(21)35/h1-8,14,16,19,22,33-35,39H,9-11H2,(H2,32,38)/b4-1+/t14-,16+,19?,22?,27+/m1/s1
InChIKeyCFKCTZBEXBFNEO-GJUCMSLRSA-N
XLogP2.78
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184778) is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@H]2CC1O.
What is the InChIKey of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is CFKCTZBEXBFNEO-GJUCMSLRSA-N. The full InChI is InChI=1S/C28H24F3NO7/c29-28(30,31)15-6-2-12(3-7-15)1-4-13-5-8-18(33)21-17(13)10-14-9-16-11-19(34)22(26(32)38)25(37)27(16,39)24(36)20(14)23(21)35/h1-8,14,16,19,22,33-35,39H,9-11H2,(H2,32,38)/b4-1+/t14-,16+,19?,22?,27+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 543.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).