(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C26H16F5NO8 — CID 58648166

IUPAC(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-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\c4c(F)c(F)c(F)c(F)c4F)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C26H16F5NO8/c27-16-8(17(28)19(30)20(31)18(16)29)4-7-6-2-1-3-10(33)12(6)22(36)15-13(7)21(35)9-5-11(34)14(25(32)39)23(37)26(9,40)24(15)38/h1-4,9,13,21,33,35-37,40H,5H2,(H2,32,39)/b7-4+/t9-,13-,21-,26-/m1/s1
InChIKeyVEERABAJRYIPJJ-ZZPZHQRMSA-N
MW565.40 g/mol
LogP2.09
Rot. Bonds2

About (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 58648166) has the molecular formula C26H16F5NO8 and a molecular weight of 565.40 g/mol. Its IUPAC name is (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID58648166
Molecular FormulaC26H16F5NO8
Molecular Weight565.40 g/mol
Exact Mass565.08
IUPAC Name(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-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\c4c(F)c(F)c(F)c(F)c4F)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C26H16F5NO8/c27-16-8(17(28)19(30)20(31)18(16)29)4-7-6-2-1-3-10(33)12(6)22(36)15-13(7)21(35)9-5-11(34)14(25(32)39)23(37)26(9,40)24(15)38/h1-4,9,13,21,33,35-37,40H,5H2,(H2,32,39)/b7-4+/t9-,13-,21-,26-/m1/s1
InChIKeyVEERABAJRYIPJJ-ZZPZHQRMSA-N
XLogP2.09
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.40
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6Z,12aR)-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 58648166) is (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-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\c4c(F)c(F)c(F)c(F)c4F)[C@H]3[C@H](O)[C@H]2CC1=O.
What is the InChIKey of (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is VEERABAJRYIPJJ-ZZPZHQRMSA-N. The full InChI is InChI=1S/C26H16F5NO8/c27-16-8(17(28)19(30)20(31)18(16)29)4-7-6-2-1-3-10(33)12(6)22(36)15-13(7)21(35)9-5-11(34)14(25(32)39)23(37)26(9,40)24(15)38/h1-4,9,13,21,33,35-37,40H,5H2,(H2,32,39)/b7-4+/t9-,13-,21-,26-/m1/s1.
What are the key properties of (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 565.40 g/mol, XLogP of 2.09, 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)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 58648166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).