(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C22H24N2O8 — CID 58676791

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-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(C=O)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H24N2O8/c1-24(2)16-11-6-9-5-10-8(7-25)3-4-12(26)14(10)17(27)13(9)19(29)22(11,32)20(30)15(18(16)28)21(23)31/h3-4,7,9,11,16,20,26-28,30,32H,5-6H2,1-2H3,(H2,23,31)/t9-,11-,16-,20?,22-/m0/s1
InChIKeyNEUNTJOLFKFOKF-MJCJRUIUSA-N
MW444.44 g/mol
LogP-0.43
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 58676791) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID58676791
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-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(C=O)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H24N2O8/c1-24(2)16-11-6-9-5-10-8(7-25)3-4-12(26)14(10)17(27)13(9)19(29)22(11,32)20(30)15(18(16)28)21(23)31/h3-4,7,9,11,16,20,26-28,30,32H,5-6H2,1-2H3,(H2,23,31)/t9-,11-,16-,20?,22-/m0/s1
InChIKeyNEUNTJOLFKFOKF-MJCJRUIUSA-N
XLogP-0.43
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

7-(cyclobutylidenemethyl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505032
(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680246
(4R,4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476250
4-(dimethylamino)-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691984
4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692012
(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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475950
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90196709
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475938
(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461272
diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate
CID 54680455
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 58676791) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-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(C=O)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is NEUNTJOLFKFOKF-MJCJRUIUSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-24(2)16-11-6-9-5-10-8(7-25)3-4-12(26)14(10)17(27)13(9)19(29)22(11,32)20(30)15(18(16)28)21(23)31/h3-4,7,9,11,16,20,26-28,30,32H,5-6H2,1-2H3,(H2,23,31)/t9-,11-,16-,20?,22-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 444.44 g/mol, XLogP of -0.43, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,3,10,11,12a-pentahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 58676791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).