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

C29H40N4O8 — CID 90990388

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

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90990388) has the molecular formula C29H40N4O8 and a molecular weight of 572.66 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90990388
• Molecular Formula: C29H40N4O8
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.28
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CC(C)CC(=O)NCc1cc(N(C)C)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/C29H40N4O8/c1-12(2)7-18(34)31-11-14-10-17(32(3)4)15-8-13-9-16-22(33(5)6)25(37)21(28(30)40)27(39)29(16,41)26(38)19(13)24(36)20(15)23(14)35/h10,12-13,16,19,21-22,25,35,37,41H,7-9,11H2,1-6H3,(H2,30,40)(H,31,34)/t13-,16-,19?,21?,22-,25?,29-/m1/s1
• InChIKey: WOWCTKJYQSFVEY-HFYWBBFHSA-N
• XLogP: -0.61
• TPSA: 190.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	-0.61
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 (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90990388) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-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)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC(C)CC(=O)NCc1cc(N(C)C)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)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is WOWCTKJYQSFVEY-HFYWBBFHSA-N. The full InChI is InChI=1S/C29H40N4O8/c1-12(2)7-18(34)31-11-14-10-17(32(3)4)15-8-13-9-16-22(33(5)6)25(37)21(28(30)40)27(39)29(16,41)26(38)19(13)24(36)20(15)23(14)35/h10,12-13,16,19,21-22,25,35,37,41H,7-9,11H2,1-6H3,(H2,30,40)(H,31,34)/t13-,16-,19?,21?,22-,25?,29-/m1/s1.

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

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 572.66 g/mol, XLogP of -0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90990388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).