(4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C26H24FNO7 — CID 134184769

IUPAC(4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCc1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)ccc1F
InChIInChI=1S/C26H24FNO7/c1-10-6-11(2-4-16(10)27)14-3-5-17(29)20-15(14)8-12-7-13-9-18(30)21(25(28)34)24(33)26(13,35)23(32)19(12)22(20)31/h2-6,12-13,18,21,29-31,35H,7-9H2,1H3,(H2,28,34)/t12-,13+,18?,21?,26+/m1/s1
InChIKeyQLAXSLHODSCNEK-ANUPTXOASA-N
MW481.48 g/mol
LogP1.70
Rot. Bonds2

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

(4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184769) has the molecular formula C26H24FNO7 and a molecular weight of 481.48 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184769
Molecular FormulaC26H24FNO7
Molecular Weight481.48 g/mol
Exact Mass481.15
IUPAC Name(4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCc1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)ccc1F
InChIInChI=1S/C26H24FNO7/c1-10-6-11(2-4-16(10)27)14-3-5-17(29)20-15(14)8-12-7-13-9-18(30)21(25(28)34)24(33)26(13,35)23(32)19(12)22(20)31/h2-6,12-13,18,21,29-31,35H,7-9H2,1H3,(H2,28,34)/t12-,13+,18?,21?,26+/m1/s1
InChIKeyQLAXSLHODSCNEK-ANUPTXOASA-N
XLogP1.70
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.70
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)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184769) is (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is Cc1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)ccc1F.
What is the InChIKey of (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is QLAXSLHODSCNEK-ANUPTXOASA-N. The full InChI is InChI=1S/C26H24FNO7/c1-10-6-11(2-4-16(10)27)14-3-5-17(29)20-15(14)8-12-7-13-9-18(30)21(25(28)34)24(33)26(13,35)23(32)19(12)22(20)31/h2-6,12-13,18,21,29-31,35H,7-9H2,1H3,(H2,28,34)/t12-,13+,18?,21?,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 1.70, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(4-fluoro-3-methylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).