(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

C26H19F2NO8 — CID 90908812

IUPAC(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
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3C(=Cc4cc(F)cc(F)c4)c4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H19F2NO8/c27-10-4-9(5-11(28)7-10)6-13-12-2-1-3-15(30)17(12)22(33)20-18(13)21(32)14-8-16(31)19(25(29)36)23(34)26(14,37)24(20)35/h1-7,14,18-21,30,32,37H,8H2,(H2,29,36)/t14-,18-,19?,20?,21-,26-/m1/s1
InChIKeyILXONSUQUHXLKH-VALGEELVSA-N
MW511.43 g/mol
LogP0.57
Rot. Bonds2

About (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

(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 (PubChem CID 90908812) has the molecular formula C26H19F2NO8 and a molecular weight of 511.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90908812
Molecular FormulaC26H19F2NO8
Molecular Weight511.43 g/mol
Exact Mass511.11
IUPAC Name(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
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3C(=Cc4cc(F)cc(F)c4)c4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C26H19F2NO8/c27-10-4-9(5-11(28)7-10)6-13-12-2-1-3-15(30)17(12)22(33)20-18(13)21(32)14-8-16(31)19(25(29)36)23(34)26(14,37)24(20)35/h1-7,14,18-21,30,32,37H,8H2,(H2,29,36)/t14-,18-,19?,20?,21-,26-/m1/s1
InChIKeyILXONSUQUHXLKH-VALGEELVSA-N
XLogP0.57
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 54733380
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 73707525
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10210481
(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722309
(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722314
(6Z)-6-[(2,4-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722420
(6Z)-6-[(3,5-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722426
(6Z)-6-[(4-fluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722435
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,2,2,2-pentafluoroethoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627518
(4aR,5S,5aR,6Z,12aR)-6-[(3,5-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58627633
(4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627677
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3C(=Cc4cc(F)cc(F)c4)c4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (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?
The InChIKey is ILXONSUQUHXLKH-VALGEELVSA-N. The full InChI is InChI=1S/C26H19F2NO8/c27-10-4-9(5-11(28)7-10)6-13-12-2-1-3-15(30)17(12)22(33)20-18(13)21(32)14-8-16(31)19(25(29)36)23(34)26(14,37)24(20)35/h1-7,14,18-21,30,32,37H,8H2,(H2,29,36)/t14-,18-,19?,20?,21-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.43 g/mol, XLogP of 0.57, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90908812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).