(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

C23H27N3O8 — CID 170454130

About (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

(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 (PubChem CID 170454130) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170454130
• Molecular Formula: C23H27N3O8
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.18
• IUPAC Name: (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
• SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([N+](C)(C)[O-])C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C23H27N3O8/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3,4)34)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
• InChIKey: AHAVIXLUWNYMGY-KVUCHLLUSA-N
• XLogP: 0.04
• TPSA: 184.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([N+](C)(C)[O-])C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (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?

The InChIKey is AHAVIXLUWNYMGY-KVUCHLLUSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3,4)34)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 (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?

(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 has a molecular weight of 473.48 g/mol, XLogP of 0.04, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170454130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).