(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H25F3N3O7+ — CID 90944018

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-[n+]5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H24F3N3O7/c1-32(2)20-14-10-11-9-13-15(33-7-5-12(6-8-33)27(28,29)30)3-4-16(34)18(13)21(35)17(11)23(37)26(14,40)24(38)19(22(20)36)25(31)39/h3-8,11,14,20,40H,9-10H2,1-2H3,(H4-,31,34,35,36,37,38,39)/p+1/t11-,14-,20-,26-/m0/s1
InChIKeyOVBTVFBGMNRHRU-INJPKEBHSA-O
MW560.51 g/mol
LogP1.26
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 90944018) has the molecular formula C27H25F3N3O7+ and a molecular weight of 560.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID90944018
Molecular FormulaC27H25F3N3O7+
Molecular Weight560.51 g/mol
Exact Mass560.16
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-[n+]5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H24F3N3O7/c1-32(2)20-14-10-11-9-13-15(33-7-5-12(6-8-33)27(28,29)30)3-4-16(34)18(13)21(35)17(11)23(37)26(14,40)24(38)19(22(20)36)25(31)39/h3-8,11,14,20,40H,9-10H2,1-2H3,(H4-,31,34,35,36,37,38,39)/p+1/t11-,14-,20-,26-/m0/s1
InChIKeyOVBTVFBGMNRHRU-INJPKEBHSA-O
XLogP1.26
TPSA165.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740522
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
CID 137157222
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54685538

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 90944018) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-[n+]5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OVBTVFBGMNRHRU-INJPKEBHSA-O. The full InChI is InChI=1S/C27H24F3N3O7/c1-32(2)20-14-10-11-9-13-15(33-7-5-12(6-8-33)27(28,29)30)3-4-16(34)18(13)21(35)17(11)23(37)26(14,40)24(38)19(22(20)36)25(31)39/h3-8,11,14,20,40H,9-10H2,1-2H3,(H4-,31,34,35,36,37,38,39)/p+1/t11-,14-,20-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 560.51 g/mol, XLogP of 1.26, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)pyridin-1-ium-1-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90944018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).