(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H32N4O9 — CID 58461158

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

(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461158) has the molecular formula C29H32N4O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461158
• Molecular Formula: C29H32N4O9
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.22
• IUPAC Name: (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCC(=O)c2ccno2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H32N4O9/c1-32(2)16-11-12(5-6-17(34)18-7-8-31-42-18)23(35)20-14(16)9-13-10-15-22(33(3)4)25(37)21(28(30)40)27(39)29(15,41)26(38)19(13)24(20)36/h7-8,11,13,15,22,35-36,39,41H,5-6,9-10H2,1-4H3,(H2,30,40)/t13-,15-,22?,29-/m1/s1
• InChIKey: GFSPNHBOKRBQNU-LAXWXVKNSA-N
• XLogP: 0.83
• TPSA: 207.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461158) is (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCC(=O)c2ccno2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

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

The InChIKey is GFSPNHBOKRBQNU-LAXWXVKNSA-N. The full InChI is InChI=1S/C29H32N4O9/c1-32(2)16-11-12(5-6-17(34)18-7-8-31-42-18)23(35)20-14(16)9-13-10-15-22(33(3)4)25(37)21(28(30)40)27(39)29(15,41)26(38)19(13)24(20)36/h7-8,11,13,15,22,35-36,39,41H,5-6,9-10H2,1-4H3,(H2,30,40)/t13-,15-,22?,29-/m1/s1.

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

(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1,2-oxazol-5-yl)-3-oxopropyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).