(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid

C25H25N3O8 — CID 121481738

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
SMILESCN(C)c1cc(-c2cncn2C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(=O)O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H25N3O8/c1-27(2)14-7-13(15-8-26-9-28(15)3)20(30)18-12(14)5-10-4-11-6-16(29)19(24(34)35)23(33)25(11,36)22(32)17(10)21(18)31/h7-11,30-31,33,36H,4-6H2,1-3H3,(H,34,35)/t10-,11+,25+/m1/s1
InChIKeyPWAVJMUUQCVFJN-JJPWZELDSA-N
MW495.49 g/mol
LogP1.49
Rot. Bonds3

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid (PubChem CID 121481738) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
PubChem CID121481738
Molecular FormulaC25H25N3O8
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
SMILESCN(C)c1cc(-c2cncn2C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(=O)O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H25N3O8/c1-27(2)14-7-13(15-8-26-9-28(15)3)20(30)18-12(14)5-10-4-11-6-16(29)19(24(34)35)23(33)25(11,36)22(32)17(10)21(18)31/h7-11,30-31,33,36H,4-6H2,1-3H3,(H,34,35)/t10-,11+,25+/m1/s1
InChIKeyPWAVJMUUQCVFJN-JJPWZELDSA-N
XLogP1.49
TPSA173.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid (CID 121481738) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid is CN(C)c1cc(-c2cncn2C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(=O)O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The InChIKey is PWAVJMUUQCVFJN-JJPWZELDSA-N. The full InChI is InChI=1S/C25H25N3O8/c1-27(2)14-7-13(15-8-26-9-28(15)3)20(30)18-12(14)5-10-4-11-6-16(29)19(24(34)35)23(33)25(11,36)22(32)17(10)21(18)31/h7-11,30-31,33,36H,4-6H2,1-3H3,(H,34,35)/t10-,11+,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid has a molecular weight of 495.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid is sourced from PubChem (CID 121481738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).