(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C23H26N2O8 — CID 91236176

IUPAC(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C
InChIInChI=1S/C23H26N2O8/c1-7-5-6-9-8(2)10-12(17(27)11(9)16(7)26)20(30)23(33)14(18(10)28)15(25(3)4)19(29)13(21(23)31)22(24)32/h5-6,8,10,12-15,18,26,28,33H,1-4H3,(H2,24,32)/t8-,10+,12?,13?,14+,15?,18-,23-/m0/s1
InChIKeyLOHRWFPIKAFPQC-XAJNEVPTSA-N
MW458.47 g/mol
LogP-1.29
Rot. Bonds2

About (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91236176) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91236176
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C
InChIInChI=1S/C23H26N2O8/c1-7-5-6-9-8(2)10-12(17(27)11(9)16(7)26)20(30)23(33)14(18(10)28)15(25(3)4)19(29)13(21(23)31)22(24)32/h5-6,8,10,12-15,18,26,28,33H,1-4H3,(H2,24,32)/t8-,10+,12?,13?,14+,15?,18-,23-/m0/s1
InChIKeyLOHRWFPIKAFPQC-XAJNEVPTSA-N
XLogP-1.29
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(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,4aR,5S,5aR,6R,12aS)-9-(carbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797234
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-9-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91421730
9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123727375
N-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl bromide
CID 90964917
(4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91243986
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(4-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123199626
(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91422328
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90710365
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603537

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91236176) is (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LOHRWFPIKAFPQC-XAJNEVPTSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-7-5-6-9-8(2)10-12(17(27)11(9)16(7)26)20(30)23(33)14(18(10)28)15(25(3)4)19(29)13(21(23)31)22(24)32/h5-6,8,10,12-15,18,26,28,33H,1-4H3,(H2,24,32)/t8-,10+,12?,13?,14+,15?,18-,23-/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 458.47 g/mol, XLogP of -1.29, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91236176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).