3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide

C28H41N3O7 — CID 88940541

About 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide

3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide (PubChem CID 88940541) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide
• PubChem CID: 88940541
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide
• SMILES: CC(C(N)=O)C(=O)[C@@]1(O)C(=O)C2=C(O)c3c(ccc(CNCC(C)(C)C)c3O)C[C@H]2C[C@H]1C(CO)N(C)C
• InChI: InChI=1S/C28H41N3O7/c1-14(26(29)37)24(35)28(38)18(19(12-32)31(5)6)10-17-9-15-7-8-16(11-30-13-27(2,3)4)22(33)20(15)23(34)21(17)25(28)36/h7-8,14,17-19,30,32-34,38H,9-13H2,1-6H3,(H2,29,37)/t14?,17-,18-,19?,28+/m0/s1
• InChIKey: LCQRIPKKYJERIW-JNZKNBPDSA-N
• XLogP: 0.90
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide?

The IUPAC name of 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide (CID 88940541) is 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide.

What is the SMILES notation for 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide?

The canonical SMILES for 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide is CC(C(N)=O)C(=O)[C@@]1(O)C(=O)C2=C(O)c3c(ccc(CNCC(C)(C)C)c3O)C[C@H]2C[C@H]1C(CO)N(C)C.

What is the InChIKey of 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide?

The InChIKey is LCQRIPKKYJERIW-JNZKNBPDSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-14(26(29)37)24(35)28(38)18(19(12-32)31(5)6)10-17-9-15-7-8-16(11-30-13-27(2,3)4)22(33)20(15)23(34)21(17)25(28)36/h7-8,14,17-19,30,32-34,38H,9-13H2,1-6H3,(H2,29,37)/t14?,17-,18-,19?,28+/m0/s1.

What are the key properties of 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide?

3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide has a molecular weight of 531.65 g/mol, XLogP of 0.90, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide is sourced from PubChem (CID 88940541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).