(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H18F5NO8S — CID 91537506

IUPAC(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@H]3CSC(F)(F)C(F)(F)F)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C22H18F5NO8S/c23-21(24,25)22(26,27)37-5-7-6-2-1-3-9(29)11(6)16(32)14-12(7)15(31)8-4-10(30)13(19(28)35)17(33)20(8,36)18(14)34/h1-3,7-8,12-15,29,31,36H,4-5H2,(H2,28,35)/t7-,8+,12+,13?,14?,15+,20+/m0/s1
InChIKeyKNUUZFGGWKBYAF-JHFHGYHYSA-N
MW551.44 g/mol
LogP0.73
Rot. Bonds4

About (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91537506) has the molecular formula C22H18F5NO8S and a molecular weight of 551.44 g/mol. Its IUPAC name is (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91537506
Molecular FormulaC22H18F5NO8S
Molecular Weight551.44 g/mol
Exact Mass551.07
IUPAC Name(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@H]3CSC(F)(F)C(F)(F)F)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C22H18F5NO8S/c23-21(24,25)22(26,27)37-5-7-6-2-1-3-9(29)11(6)16(32)14-12(7)15(31)8-4-10(30)13(19(28)35)17(33)20(8,36)18(14)34/h1-3,7-8,12-15,29,31,36H,4-5H2,(H2,28,35)/t7-,8+,12+,13?,14?,15+,20+/m0/s1
InChIKeyKNUUZFGGWKBYAF-JHFHGYHYSA-N
XLogP0.73
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.44
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91537506) is (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@H]3CSC(F)(F)C(F)(F)F)C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KNUUZFGGWKBYAF-JHFHGYHYSA-N. The full InChI is InChI=1S/C22H18F5NO8S/c23-21(24,25)22(26,27)37-5-7-6-2-1-3-9(29)11(6)16(32)14-12(7)15(31)8-4-10(30)13(19(28)35)17(33)20(8,36)18(14)34/h1-3,7-8,12-15,29,31,36H,4-5H2,(H2,28,35)/t7-,8+,12+,13?,14?,15+,20+/m0/s1.
What are the key properties of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 551.44 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,2,2,2-pentafluoroethylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91537506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).