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

C23H21F4NO8S — CID 90965139

IUPAC(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(F)(SC[C@H]1c2cccc(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)C(F)(F)F
InChIInChI=1S/C23H21F4NO8S/c1-21(24,23(25,26)27)37-6-8-7-3-2-4-10(29)12(7)17(32)15-13(8)16(31)9-5-11(30)14(20(28)35)18(33)22(9,36)19(15)34/h2-4,8-9,13-16,29,31,36H,5-6H2,1H3,(H2,28,35)/t8-,9+,13+,14?,15?,16+,21?,22+/m0/s1
InChIKeyPMTZUVNYDUFNQW-ZWVHCBOKSA-N
MW547.48 g/mol
LogP0.82
Rot. Bonds4

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

(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90965139) has the molecular formula C23H21F4NO8S and a molecular weight of 547.48 g/mol. Its IUPAC name is (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-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-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90965139
Molecular FormulaC23H21F4NO8S
Molecular Weight547.48 g/mol
Exact Mass547.09
IUPAC Name(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(F)(SC[C@H]1c2cccc(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)C(F)(F)F
InChIInChI=1S/C23H21F4NO8S/c1-21(24,23(25,26)27)37-6-8-7-3-2-4-10(29)12(7)17(32)15-13(8)16(31)9-5-11(30)14(20(28)35)18(33)22(9,36)19(15)34/h2-4,8-9,13-16,29,31,36H,5-6H2,1H3,(H2,28,35)/t8-,9+,13+,14?,15?,16+,21?,22+/m0/s1
InChIKeyPMTZUVNYDUFNQW-ZWVHCBOKSA-N
XLogP0.82
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 73707525
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648021
(4aR,5S,5aS,12aS)-6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90708509
(4R,4aS,5R,5aS,6S,12aR)-7-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90744964
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4-fluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90757654
(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90776614
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90798573
(4aR,5S,5aS,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90854251
(4aR,5S,5aS,12aS)-6-[(3,5-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90908812
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90915317
(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-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 90944816
(4aR,5S,5aR,6R,12aS)-9-fluoro-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90945340

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-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-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90965139) is (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-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-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-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-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(F)(SC[C@H]1c2cccc(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)C(F)(F)F.
What is the InChIKey of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is PMTZUVNYDUFNQW-ZWVHCBOKSA-N. The full InChI is InChI=1S/C23H21F4NO8S/c1-21(24,23(25,26)27)37-6-8-7-3-2-4-10(29)12(7)17(32)15-13(8)16(31)9-5-11(30)14(20(28)35)18(33)22(9,36)19(15)34/h2-4,8-9,13-16,29,31,36H,5-6H2,1H3,(H2,28,35)/t8-,9+,13+,14?,15?,16+,21?,22+/m0/s1.
What are the key properties of (4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aS,6R,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 547.48 g/mol, XLogP of 0.82, 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-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90965139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).