(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate

C21H20N2O7 — CID 122198284

IUPAC(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILESC[NH2+][C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12
InChIInChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
InChIKeyLJLCFQKDCDGSSK-QYAMTVPHSA-N
MW412.40 g/mol
LogP-2.11
Rot. Bonds2

About (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate

(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate (PubChem CID 122198284) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
PubChem CID122198284
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILESC[NH2+][C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12
InChIInChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
InChIKeyLJLCFQKDCDGSSK-QYAMTVPHSA-N
XLogP-2.11
TPSA177.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The IUPAC name of (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate (CID 122198284) is (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate.
What is the SMILES notation for (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The canonical SMILES for (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate is C[NH2+][C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12.
What is the InChIKey of (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The InChIKey is LJLCFQKDCDGSSK-QYAMTVPHSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1.
What are the key properties of (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate has a molecular weight of 412.40 g/mol, XLogP of -2.11, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate is sourced from PubChem (CID 122198284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).