(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C26H24FNO8 — CID 134184647

IUPAC(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESC[C@H]1c2c(-c3ccc(F)cc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C26H24FNO8/c1-9-16-12(10-2-4-11(27)5-3-10)6-7-14(29)18(16)22(32)20-17(9)21(31)13-8-15(30)19(25(28)35)23(33)26(13,36)24(20)34/h2-7,9,13,15,17,19,21,29-32,36H,8H2,1H3,(H2,28,35)/t9-,13+,15?,17+,19?,21+,26+/m0/s1
InChIKeyBBGZKQPBQCXIKD-MWDWRXEQSA-N
MW497.48 g/mol
LogP0.93
Rot. Bonds2

About (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184647) has the molecular formula C26H24FNO8 and a molecular weight of 497.48 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184647
Molecular FormulaC26H24FNO8
Molecular Weight497.48 g/mol
Exact Mass497.15
IUPAC Name(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESC[C@H]1c2c(-c3ccc(F)cc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C26H24FNO8/c1-9-16-12(10-2-4-11(27)5-3-10)6-7-14(29)18(16)22(32)20-17(9)21(31)13-8-15(30)19(25(28)35)23(33)26(13,36)24(20)34/h2-7,9,13,15,17,19,21,29-32,36H,8H2,1H3,(H2,28,35)/t9-,13+,15?,17+,19?,21+,26+/m0/s1
InChIKeyBBGZKQPBQCXIKD-MWDWRXEQSA-N
XLogP0.93
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-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 (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184647) is (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is C[C@H]1c2c(-c3ccc(F)cc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is BBGZKQPBQCXIKD-MWDWRXEQSA-N. The full InChI is InChI=1S/C26H24FNO8/c1-9-16-12(10-2-4-11(27)5-3-10)6-7-14(29)18(16)22(32)20-17(9)21(31)13-8-15(30)19(25(28)35)23(33)26(13,36)24(20)34/h2-7,9,13,15,17,19,21,29-32,36H,8H2,1H3,(H2,28,35)/t9-,13+,15?,17+,19?,21+,26+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 0.93, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).