(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

C29H25F3N2O8 — CID 10210481

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H25F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-10,17-21,23,35,37,42H,1-2H3,(H2,33,41)/b14-10+/t17-,18?,19?,20-,21+,23+,28+/m1/s1
InChIKeyCKMDKUHPLNKANG-BPUXBVASSA-N
MW586.52 g/mol
LogP0.85
Rot. Bonds3

About (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

(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 (PubChem CID 10210481) has the molecular formula C29H25F3N2O8 and a molecular weight of 586.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10210481
Molecular FormulaC29H25F3N2O8
Molecular Weight586.52 g/mol
Exact Mass586.16
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H25F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-10,17-21,23,35,37,42H,1-2H3,(H2,33,41)/b14-10+/t17-,18?,19?,20-,21+,23+,28+/m1/s1
InChIKeyCKMDKUHPLNKANG-BPUXBVASSA-N
XLogP0.85
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(C(F)(F)F)cc4)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is CKMDKUHPLNKANG-BPUXBVASSA-N. The full InChI is InChI=1S/C29H25F3N2O8/c1-34(2)21-20-23(37)17-14(10-11-6-8-12(9-7-11)29(30,31)32)13-4-3-5-15(35)16(13)22(36)18(17)25(39)28(20,42)26(40)19(24(21)38)27(33)41/h3-10,17-21,23,35,37,42H,1-2H3,(H2,33,41)/b14-10+/t17-,18?,19?,20-,21+,23+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.52 g/mol, XLogP of 0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10210481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).