(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

C26H19F2NO8 — CID 58627633

IUPAC(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
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4cc(F)cc(F)c4)[C@H]3[C@H](O)[C@H]2CC1=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/h1-7,14,18,21,30,32-34,37H,8H2,(H2,29,36)/b13-6+/t14-,18-,21-,26-/m1/s1
InChIKeyGHNLXPDLYBYJPA-GFUQJCNSSA-N
MW511.43 g/mol
LogP1.67
Rot. Bonds2

About (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

(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 (PubChem CID 58627633) has the molecular formula C26H19F2NO8 and a molecular weight of 511.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58627633
Molecular FormulaC26H19F2NO8
Molecular Weight511.43 g/mol
Exact Mass511.11
IUPAC Name(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
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4cc(F)cc(F)c4)[C@H]3[C@H](O)[C@H]2CC1=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/h1-7,14,18,21,30,32-34,37H,8H2,(H2,29,36)/b13-6+/t14-,18-,21-,26-/m1/s1
InChIKeyGHNLXPDLYBYJPA-GFUQJCNSSA-N
XLogP1.67
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4cc(F)cc(F)c4)[C@H]3[C@H](O)[C@H]2CC1=O.
What is the InChIKey of (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?
The InChIKey is GHNLXPDLYBYJPA-GFUQJCNSSA-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/h1-7,14,18,21,30,32-34,37H,8H2,(H2,29,36)/b13-6+/t14-,18-,21-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58627633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).