(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid

C30H33N3O10 — CID 175151376

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid (PubChem CID 175151376) has the molecular formula C30H33N3O10 and a molecular weight of 595.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
• PubChem CID: 175151376
• Molecular Formula: C30H33N3O10
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.22
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
• SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=C(O)c1ccccc1O
• InChI: InChI=1S/C23H27N3O7.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1-4,8H,(H,9,10)/t9-,11-,17-,23-;/m0./s1
• InChIKey: SGWWSUQZNYSGHW-VQAITOIOSA-N
• XLogP: 1.12
• TPSA: 222.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid (CID 175151376) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid?

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=C(O)c1ccccc1O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid?

The InChIKey is SGWWSUQZNYSGHW-VQAITOIOSA-N. The full InChI is InChI=1S/C23H27N3O7.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1-4,8H,(H,9,10)/t9-,11-,17-,23-;/m0./s1.

What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid?

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid has a molecular weight of 595.61 g/mol, XLogP of 1.12, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid is sourced from PubChem (CID 175151376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).