(4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C27H31N3O10 — CID 91273705

About (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91273705) has the molecular formula C27H31N3O10 and a molecular weight of 557.56 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91273705
• Molecular Formula: C27H31N3O10
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.20
• IUPAC Name: (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C(=O)C(=O)N5CCOCC5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C27H31N3O10/c1-29(2)19-14-10-11-9-13-12(20(32)26(38)30-5-7-40-8-6-30)3-4-15(31)17(13)21(33)16(11)23(35)27(14,39)24(36)18(22(19)34)25(28)37/h3-4,11,14,16,18-19,22,31,34,39H,5-10H2,1-2H3,(H2,28,37)/t11-,14-,16?,18?,19?,22?,27-/m1/s1
• InChIKey: FUKKRWKCVYWPSM-NXYUXTSCSA-N
• XLogP: -2.30
• TPSA: 204.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91273705) is (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)C1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C(=O)C(=O)N5CCOCC5)c4C[C@@H]3C[C@H]12.

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

The InChIKey is FUKKRWKCVYWPSM-NXYUXTSCSA-N. The full InChI is InChI=1S/C27H31N3O10/c1-29(2)19-14-10-11-9-13-12(20(32)26(38)30-5-7-40-8-6-30)3-4-15(31)17(13)21(33)16(11)23(35)27(14,39)24(36)18(22(19)34)25(28)37/h3-4,11,14,16,18-19,22,31,34,39H,5-10H2,1-2H3,(H2,28,37)/t11-,14-,16?,18?,19?,22?,27-/m1/s1.

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

(4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 557.56 g/mol, XLogP of -2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91273705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).