(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H24N2O8 — CID 98122311

IUPAC(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21
InChIInChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,13-15,17,25-27,32H,1-3H3,(H2,23,31)/t7-,10-,13-,14-,15-,17-,22+/m0/s1
InChIKeyZOSHTZVEWUAHLQ-PYQRMFOSSA-N
MW444.44 g/mol
LogP-1.13
Rot. Bonds2

About (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 98122311) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID98122311
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21
InChIInChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,13-15,17,25-27,32H,1-3H3,(H2,23,31)/t7-,10-,13-,14-,15-,17-,22+/m0/s1
InChIKeyZOSHTZVEWUAHLQ-PYQRMFOSSA-N
XLogP-1.13
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(4S,12aR)-4-[ethyl(methyl)amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90005278
(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride
CID 78759334
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287
(4S,4aS,5S,5aR,6R,12aS)-5-amino-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123276120
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 98122311) is (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21.
What is the InChIKey of (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZOSHTZVEWUAHLQ-PYQRMFOSSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,13-15,17,25-27,32H,1-3H3,(H2,23,31)/t7-,10-,13-,14-,15-,17-,22+/m0/s1.
What are the key properties of (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 444.44 g/mol, XLogP of -1.13, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 98122311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).