(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C25H28N4O8 — CID 134184596

About (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184596) has the molecular formula C25H28N4O8 and a molecular weight of 512.52 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184596
• Molecular Formula: C25H28N4O8
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.19
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNc2ccon2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C25H28N4O8/c1-29(2)14-7-11(9-27-16-3-4-37-28-16)20(31)18-13(14)6-10-5-12-8-15(30)19(24(26)35)23(34)25(12,36)22(33)17(10)21(18)32/h3-4,7,10,12,15,19,30-32,36H,5-6,8-9H2,1-2H3,(H2,26,35)(H,27,28)/t10-,12+,15?,19?,25+/m1/s1
• InChIKey: SYDHCDPMXTYJNQ-ZUWWENDDSA-N
• XLogP: 0.25
• TPSA: 199.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184596) is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1cc(CNc2ccon2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is SYDHCDPMXTYJNQ-ZUWWENDDSA-N. The full InChI is InChI=1S/C25H28N4O8/c1-29(2)14-7-11(9-27-16-3-4-37-28-16)20(31)18-13(14)6-10-5-12-8-15(30)19(24(26)35)23(34)25(12,36)22(33)17(10)21(18)32/h3-4,7,10,12,15,19,30-32,36H,5-6,8-9H2,1-2H3,(H2,26,35)(H,27,28)/t10-,12+,15?,19?,25+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 0.25, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).