(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C28H40N4O7 — CID 90726570

About (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90726570) has the molecular formula C28H40N4O7 and a molecular weight of 544.65 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90726570
• Molecular Formula: C28H40N4O7
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.29
• IUPAC Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CC(C)CNCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)C(N(C)C)[C@H]3C[C@H]1C2
• InChI: InChI=1S/C28H40N4O7/c1-12(2)10-30-11-14-9-17(31(3)4)15-7-13-8-16-21(32(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(13)23(34)19(15)22(14)33/h9,12-13,16,18,20-21,24,30,33,35,39H,7-8,10-11H2,1-6H3,(H2,29,38)/t13-,16-,18?,20?,21?,24?,28-/m1/s1
• InChIKey: QRIJIQHVFYTYRD-BAHPDYHVSA-N
• XLogP: -0.53
• TPSA: 173.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90726570) is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC(C)CNCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)C(N(C)C)[C@H]3C[C@H]1C2.

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

The InChIKey is QRIJIQHVFYTYRD-BAHPDYHVSA-N. The full InChI is InChI=1S/C28H40N4O7/c1-12(2)10-30-11-14-9-17(31(3)4)15-7-13-8-16-21(32(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(13)23(34)19(15)22(14)33/h9,12-13,16,18,20-21,24,30,33,35,39H,7-8,10-11H2,1-6H3,(H2,29,38)/t13-,16-,18?,20?,21?,24?,28-/m1/s1.

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

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 544.65 g/mol, XLogP of -0.53, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90726570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).