(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C27H32N2O8 — CID 90944796

About (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 90944796) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 90944796
• Molecular Formula: C27H32N2O8
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: COCc1cc(CC(C)C)c(O)c2c(O)c3c(cc12)C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]1(O)C3=O
• InChI: InChI=1S/C27H32N2O8/c1-11(2)6-13-7-14(10-37-5)15-8-12-9-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(12)22(31)18(15)21(13)30/h7-8,11,16,19-20,30-31,36H,6,9-10H2,1-5H3,(H2,28,35)/t16-,19?,20-,27-/m0/s1
• InChIKey: XFHVGJZWRXTMKL-HVYBQONWSA-N
• XLogP: 0.87
• TPSA: 167.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 90944796) is (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is COCc1cc(CC(C)C)c(O)c2c(O)c3c(cc12)C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]1(O)C3=O.

What is the InChIKey of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is XFHVGJZWRXTMKL-HVYBQONWSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-11(2)6-13-7-14(10-37-5)15-8-12-9-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(12)22(31)18(15)21(13)30/h7-8,11,16,19-20,30-31,36H,6,9-10H2,1-5H3,(H2,28,35)/t16-,19?,20-,27-/m0/s1.

What are the key properties of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90944796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).