[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium

C25H32N3O7+ — CID 59603292

IUPAC[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
SMILESCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C25H31N3O7/c1-27(2)14-7-8-15(35-6)17-12(14)9-11-10-13-19(28(3,4)5)21(30)18(24(26)33)23(32)25(13,34)22(31)16(11)20(17)29/h7-8,11,13,19,34H,9-10H2,1-6H3,(H3-,26,29,30,31,32,33)/p+1/t11-,13-,19-,25-/m0/s1
InChIKeyOVMZLXVDMUHVLW-PMEOYTFPSA-O
MW486.55 g/mol
LogP0.48
Rot. Bonds4

About [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium

[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium (PubChem CID 59603292) has the molecular formula C25H32N3O7+ and a molecular weight of 486.55 g/mol. Its IUPAC name is [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium.

Molecular Properties

Compound Name[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
PubChem CID59603292
Molecular FormulaC25H32N3O7+
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
SMILESCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C25H31N3O7/c1-27(2)14-7-8-15(35-6)17-12(14)9-11-10-13-19(28(3,4)5)21(30)18(24(26)33)23(32)25(13,34)22(31)16(11)20(17)29/h7-8,11,13,19,34H,9-10H2,1-6H3,(H3-,26,29,30,31,32,33)/p+1/t11-,13-,19-,25-/m0/s1
InChIKeyOVMZLXVDMUHVLW-PMEOYTFPSA-O
XLogP0.48
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium;(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;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropan-2-olate
CID 159100555
(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-N,N-dimethyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-amine oxide
CID 170454130
(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
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
(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158734400
(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
(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
(4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909566
(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
(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;2-hydroxybenzoic acid
CID 175151376
(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;N-(hydroxyamino)-N-(methoxyamino)hydroxylamine
CID 175236701

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
The IUPAC name of [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium (CID 59603292) is [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium.
What is the SMILES notation for [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
The canonical SMILES for [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium is COc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
The InChIKey is OVMZLXVDMUHVLW-PMEOYTFPSA-O. The full InChI is InChI=1S/C25H31N3O7/c1-27(2)14-7-8-15(35-6)17-12(14)9-11-10-13-19(28(3,4)5)21(30)18(24(26)33)23(32)25(13,34)22(31)16(11)20(17)29/h7-8,11,13,19,34H,9-10H2,1-6H3,(H3-,26,29,30,31,32,33)/p+1/t11-,13-,19-,25-/m0/s1.
What are the key properties of [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
[(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium has a molecular weight of 486.55 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6-trihydroxy-7-methoxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium is sourced from PubChem (CID 59603292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).