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

C26H22F3NO7 — CID 134184445

IUPAC(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-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(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C26H22F3NO7/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/h1-6,11,13,17,20,31-33,37H,7-9H2,(H2,30,36)/t11-,13+,17?,20?,25+/m1/s1
InChIKeyPZTYJYVOJDLNCV-JJXCUTFKSA-N
MW517.46 g/mol
LogP2.27
Rot. Bonds2

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

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184445) has the molecular formula C26H22F3NO7 and a molecular weight of 517.46 g/mol. Its IUPAC name is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184445
Molecular FormulaC26H22F3NO7
Molecular Weight517.46 g/mol
Exact Mass517.13
IUPAC Name(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-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(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C26H22F3NO7/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/h1-6,11,13,17,20,31-33,37H,7-9H2,(H2,30,36)/t11-,13+,17?,20?,25+/m1/s1
InChIKeyPZTYJYVOJDLNCV-JJXCUTFKSA-N
XLogP2.27
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184445) is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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(-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-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is PZTYJYVOJDLNCV-JJXCUTFKSA-N. The full InChI is InChI=1S/C26H22F3NO7/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/h1-6,11,13,17,20,31-33,37H,7-9H2,(H2,30,36)/t11-,13+,17?,20?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 2.27, 2 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-[4-(trifluoromethyl)phenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).