(4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate

C23H27N3O7 — CID 51537604

IUPAC(4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
InChIKeyFFTVPQUHLQBXQZ-KVUCHLLUSA-N
MW457.48 g/mol
LogP-2.58
Rot. Bonds3

About (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate

(4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate (PubChem CID 51537604) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
PubChem CID51537604
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name(4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
InChIKeyFFTVPQUHLQBXQZ-KVUCHLLUSA-N
XLogP-2.58
TPSA168.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
The IUPAC name of (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate (CID 51537604) is (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate.
What is the SMILES notation for (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
The canonical SMILES for (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
The InChIKey is FFTVPQUHLQBXQZ-KVUCHLLUSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
(4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate has a molecular weight of 457.48 g/mol, XLogP of -2.58, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate is sourced from PubChem (CID 51537604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).