(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H24N2O8 — CID 54699045

IUPAC(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(O)=C(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/h4-7,10,12,14-15,17,25,27,30,32H,1-3H3,(H2,23,31)/t7-,10+,12?,14+,15-,17-,22-/m0/s1
InChIKeyZNZTUYDJYWNRJY-ADKITNHQSA-N
MW444.44 g/mol
LogP-0.97
Rot. Bonds2

About (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 54699045) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID54699045
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(O)=C(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/h4-7,10,12,14-15,17,25,27,30,32H,1-3H3,(H2,23,31)/t7-,10+,12?,14+,15-,17-,22-/m0/s1
InChIKeyZNZTUYDJYWNRJY-ADKITNHQSA-N
XLogP-0.97
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 ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Related Compounds

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4-(Dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid
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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 54699045) is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZNZTUYDJYWNRJY-ADKITNHQSA-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/h4-7,10,12,14-15,17,25,27,30,32H,1-3H3,(H2,23,31)/t7-,10+,12?,14+,15-,17-,22-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 444.44 g/mol, XLogP of -0.97, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54699045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).