(4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C25H32N2O7 — CID 91018470

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91018470) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91018470
• Molecular Formula: C25H32N2O7
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.22
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CCc1cc(CC)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3C[C@H]1C2
• InChI: InChI=1S/C25H32N2O7/c1-5-10-7-11(6-2)19(28)16-13(10)8-12-9-14-18(27(3)4)21(30)17(24(26)33)23(32)25(14,34)22(31)15(12)20(16)29/h7,12,14-15,17-18,21,28,30,34H,5-6,8-9H2,1-4H3,(H2,26,33)/t12-,14-,15?,17?,18-,21?,25-/m1/s1
• InChIKey: RPHMDUSFIXQJDB-YKIQGVPCSA-N
• XLogP: -0.22
• TPSA: 158.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91018470) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CCc1cc(CC)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3C[C@H]1C2.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is RPHMDUSFIXQJDB-YKIQGVPCSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-5-10-7-11(6-2)19(28)16-13(10)8-12-9-14-18(27(3)4)21(30)17(24(26)33)23(32)25(14,34)22(31)15(12)20(16)29/h7,12,14-15,17-18,21,28,30,34H,5-6,8-9H2,1-4H3,(H2,26,33)/t12-,14-,15?,17?,18-,21?,25-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 472.54 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91018470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).