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

C27H20F3NO8 — CID 58648401

IUPAC(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]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\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C27H20F3NO8/c28-27(29,30)11-6-4-10(5-7-11)8-13-12-2-1-3-15(32)17(12)22(35)20-18(13)21(34)14-9-16(33)19(25(31)38)23(36)26(14,39)24(20)37/h1-8,14,18,21,32,34-36,39H,9H2,(H2,31,38)/b13-8+/t14-,18-,21-,26-/m1/s1
InChIKeyWXPBZUHLNPWMHZ-JSZSFQLWSA-N
MW543.45 g/mol
LogP2.41
Rot. Bonds2

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

(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 58648401) has the molecular formula C27H20F3NO8 and a molecular weight of 543.45 g/mol. Its IUPAC name is (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID58648401
Molecular FormulaC27H20F3NO8
Molecular Weight543.45 g/mol
Exact Mass543.11
IUPAC Name(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]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\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C27H20F3NO8/c28-27(29,30)11-6-4-10(5-7-11)8-13-12-2-1-3-15(32)17(12)22(35)20-18(13)21(34)14-9-16(33)19(25(31)38)23(36)26(14,39)24(20)37/h1-8,14,18,21,32,34-36,39H,9H2,(H2,31,38)/b13-8+/t14-,18-,21-,26-/m1/s1
InChIKeyWXPBZUHLNPWMHZ-JSZSFQLWSA-N
XLogP2.41
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 52.41
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 58648401) is (4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]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\c4ccc(C(F)(F)F)cc4)[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-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is WXPBZUHLNPWMHZ-JSZSFQLWSA-N. The full InChI is InChI=1S/C27H20F3NO8/c28-27(29,30)11-6-4-10(5-7-11)8-13-12-2-1-3-15(32)17(12)22(35)20-18(13)21(34)14-9-16(33)19(25(31)38)23(36)26(14,39)24(20)37/h1-8,14,18,21,32,34-36,39H,9H2,(H2,31,38)/b13-8+/t14-,18-,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-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 543.45 g/mol, XLogP of 2.41, 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-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 58648401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).