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

C26H22FNO8 — CID 134184632

IUPAC(4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(F)cc4)[C@H]3[C@H](O)[C@H]2CC1O
InChIInChI=1S/C26H22FNO8/c27-11-6-4-10(5-7-11)8-13-12-2-1-3-15(29)17(12)22(32)20-18(13)21(31)14-9-16(30)19(25(28)35)23(33)26(14,36)24(20)34/h1-8,14,16,18-19,21,29-32,36H,9H2,(H2,28,35)/b13-8+/t14-,16?,18-,19?,21-,26-/m1/s1
InChIKeyBGFLMHLRVPYWOU-ZRMQOFPFSA-N
MW495.46 g/mol
LogP0.70
Rot. Bonds2

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

(4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide (PubChem CID 134184632) has the molecular formula C26H22FNO8 and a molecular weight of 495.46 g/mol. Its IUPAC name is (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
PubChem CID134184632
Molecular FormulaC26H22FNO8
Molecular Weight495.46 g/mol
Exact Mass495.13
IUPAC Name(4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(F)cc4)[C@H]3[C@H](O)[C@H]2CC1O
InChIInChI=1S/C26H22FNO8/c27-11-6-4-10(5-7-11)8-13-12-2-1-3-15(29)17(12)22(32)20-18(13)21(31)14-9-16(30)19(25(28)35)23(33)26(14,36)24(20)34/h1-8,14,16,18-19,21,29-32,36H,9H2,(H2,28,35)/b13-8+/t14-,16?,18-,19?,21-,26-/m1/s1
InChIKeyBGFLMHLRVPYWOU-ZRMQOFPFSA-N
XLogP0.70
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide (CID 134184632) is (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(F)cc4)[C@H]3[C@H](O)[C@H]2CC1O.
What is the InChIKey of (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
The InChIKey is BGFLMHLRVPYWOU-ZRMQOFPFSA-N. The full InChI is InChI=1S/C26H22FNO8/c27-11-6-4-10(5-7-11)8-13-12-2-1-3-15(29)17(12)22(32)20-18(13)21(31)14-9-16(30)19(25(28)35)23(33)26(14,36)24(20)34/h1-8,14,16,18-19,21,29-32,36H,9H2,(H2,28,35)/b13-8+/t14-,16?,18-,19?,21-,26-/m1/s1.
What are the key properties of (4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6Z,12aR)-6-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 0.70, 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-[(4-fluorophenyl)methylidene]-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 134184632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).