3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide

C28H38N4O9 — CID 118082754

About 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide

3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide (PubChem CID 118082754) has the molecular formula C28H38N4O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
• PubChem CID: 118082754
• Molecular Formula: C28H38N4O9
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.26
• IUPAC Name: 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
• SMILES: CN(C)c1cc(C(=O)N2CCOCC2)c(O)c2c1CC1CC([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O
• InChI: InChI=1S/C28H38N4O9/c1-30(2)18-11-16(27(39)32-5-7-41-8-6-32)24(36)23-15(18)9-14-10-17(19(13-33)31(3)4)28(40,20(34)12-21(29)35)26(38)22(14)25(23)37/h11,14,17,19,33,36-37,40H,5-10,12-13H2,1-4H3,(H2,29,35)/t14?,17?,19-,28-/m1/s1
• InChIKey: FKRWPZQDGYBKDU-WAZFUQROSA-N
• XLogP: -0.94
• TPSA: 194.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?

The IUPAC name of 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide (CID 118082754) is 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide.

What is the SMILES notation for 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?

The canonical SMILES for 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide is CN(C)c1cc(C(=O)N2CCOCC2)c(O)c2c1CC1CC([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O.

What is the InChIKey of 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?

The InChIKey is FKRWPZQDGYBKDU-WAZFUQROSA-N. The full InChI is InChI=1S/C28H38N4O9/c1-30(2)18-11-16(27(39)32-5-7-41-8-6-32)24(36)23-15(18)9-14-10-17(19(13-33)31(3)4)28(40,20(34)12-21(29)35)26(38)22(14)25(23)37/h11,14,17,19,33,36-37,40H,5-10,12-13H2,1-4H3,(H2,29,35)/t14?,17?,19-,28-/m1/s1.

What are the key properties of 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?

3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide has a molecular weight of 574.63 g/mol, XLogP of -0.94, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide is sourced from PubChem (CID 118082754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).