(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H22FNO8 — CID 58647747

IUPAC(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(-c3ccc(F)cc3)c(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/C26H22FNO8/c1-9-12-6-7-13(10-2-4-11(27)5-3-10)20(30)17(12)22(32)19-16(9)21(31)14-8-15(29)18(25(28)35)23(33)26(14,36)24(19)34/h2-7,9,14,16,21,30-33,36H,8H2,1H3,(H2,28,35)/t9-,14+,16+,21+,26+/m0/s1
InChIKeyOOLKJZGWBPPZBB-GXJILMHHSA-N
MW495.46 g/mol
LogP1.76
Rot. Bonds2

About (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647747) has the molecular formula C26H22FNO8 and a molecular weight of 495.46 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647747
Molecular FormulaC26H22FNO8
Molecular Weight495.46 g/mol
Exact Mass495.13
IUPAC Name(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(-c3ccc(F)cc3)c(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/C26H22FNO8/c1-9-12-6-7-13(10-2-4-11(27)5-3-10)20(30)17(12)22(32)19-16(9)21(31)14-8-15(29)18(25(28)35)23(33)26(14,36)24(19)34/h2-7,9,14,16,21,30-33,36H,8H2,1H3,(H2,28,35)/t9-,14+,16+,21+,26+/m0/s1
InChIKeyOOLKJZGWBPPZBB-GXJILMHHSA-N
XLogP1.76
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647747) is (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(-c3ccc(F)cc3)c(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)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OOLKJZGWBPPZBB-GXJILMHHSA-N. The full InChI is InChI=1S/C26H22FNO8/c1-9-12-6-7-13(10-2-4-11(27)5-3-10)20(30)17(12)22(32)19-16(9)21(31)14-8-15(29)18(25(28)35)23(33)26(14,36)24(19)34/h2-7,9,14,16,21,30-33,36H,8H2,1H3,(H2,28,35)/t9-,14+,16+,21+,26+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 1.76, 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)-9-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).