3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C27H23FO8 — CID 118015056

IUPAC3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(-c5ccc(F)cc5)c4O)C(C)C3C(O)C2CC1=O
InChIInChI=1S/C27H23FO8/c1-10-14-7-8-15(12-3-5-13(28)6-4-12)22(31)20(14)24(33)21-18(10)23(32)16-9-17(30)19(11(2)29)25(34)27(16,36)26(21)35/h3-8,10,16,18,23,31-34,36H,9H2,1-2H3
InChIKeyLLSCAXKAIJCUJH-UHFFFAOYSA-N
MW494.47 g/mol
LogP2.87
Rot. Bonds2

About 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 118015056) has the molecular formula C27H23FO8 and a molecular weight of 494.47 g/mol. Its IUPAC name is 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID118015056
Molecular FormulaC27H23FO8
Molecular Weight494.47 g/mol
Exact Mass494.14
IUPAC Name3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(-c5ccc(F)cc5)c4O)C(C)C3C(O)C2CC1=O
InChIInChI=1S/C27H23FO8/c1-10-14-7-8-15(12-3-5-13(28)6-4-12)22(31)20(14)24(33)21-18(10)23(32)16-9-17(30)19(11(2)29)25(34)27(16,36)26(21)35/h3-8,10,16,18,23,31-34,36H,9H2,1-2H3
InChIKeyLLSCAXKAIJCUJH-UHFFFAOYSA-N
XLogP2.87
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 118015056) is 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(-c5ccc(F)cc5)c4O)C(C)C3C(O)C2CC1=O.
What is the InChIKey of 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is LLSCAXKAIJCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO8/c1-10-14-7-8-15(12-3-5-13(28)6-4-12)22(31)20(14)24(33)21-18(10)23(32)16-9-17(30)19(11(2)29)25(34)27(16,36)26(21)35/h3-8,10,16,18,23,31-34,36H,9H2,1-2H3.
What are the key properties of 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 494.47 g/mol, XLogP of 2.87, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 118015056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).