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

C21H18F3NO8 — CID 58627691

IUPAC(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=O)NC(F)(F)F)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C21H18F3NO8/c1-6-7-3-2-4-9(26)12(7)16(29)14-11(6)15(28)8-5-10(27)13(19(32)25-21(22,23)24)17(30)20(8,33)18(14)31/h2-4,6,8,11,15,26,28-30,33H,5H2,1H3,(H,25,32)/t6-,8+,11+,15+,20+/m0/s1
InChIKeyZJDOBYAORHDUKL-PMFPNICUSA-N
MW469.37 g/mol
LogP1.11
Rot. Bonds1

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

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627691) has the molecular formula C21H18F3NO8 and a molecular weight of 469.37 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627691
Molecular FormulaC21H18F3NO8
Molecular Weight469.37 g/mol
Exact Mass469.10
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=O)NC(F)(F)F)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C21H18F3NO8/c1-6-7-3-2-4-9(26)12(7)16(29)14-11(6)15(28)8-5-10(27)13(19(32)25-21(22,23)24)17(30)20(8,33)18(14)31/h2-4,6,8,11,15,26,28-30,33H,5H2,1H3,(H,25,32)/t6-,8+,11+,15+,20+/m0/s1
InChIKeyZJDOBYAORHDUKL-PMFPNICUSA-N
XLogP1.11
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627691) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=O)NC(F)(F)F)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZJDOBYAORHDUKL-PMFPNICUSA-N. The full InChI is InChI=1S/C21H18F3NO8/c1-6-7-3-2-4-9(26)12(7)16(29)14-11(6)15(28)8-5-10(27)13(19(32)25-21(22,23)24)17(30)20(8,33)18(14)31/h2-4,6,8,11,15,26,28-30,33H,5H2,1H3,(H,25,32)/t6-,8+,11+,15+,20+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 469.37 g/mol, XLogP of 1.11, 1 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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).