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

C31H47N3O7 — CID 158200065

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

3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide (PubChem CID 158200065) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
• PubChem CID: 158200065
• Molecular Formula: C31H47N3O7
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.34
• IUPAC Name: 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
• SMILES: CCC(CC)CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@](O)(C(=O)CC(N)=O)[C@H](C(CO)N(C)C)C[C@@H]1C2
• InChI: InChI=1S/C31H47N3O7/c1-7-17(8-2)10-9-11-18-14-22(33(3)4)20-12-19-13-21(23(16-35)34(5)6)31(41,24(36)15-25(32)37)30(40)26(19)29(39)27(20)28(18)38/h14,17,19,21,23,35,38-39,41H,7-13,15-16H2,1-6H3,(H2,32,37)/t19-,21-,23?,31+/m0/s1
• InChIKey: ZBSPOJUSBAXEQM-NHXLKVDVSA-N
• XLogP: 2.35
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide (CID 158200065) is 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide.

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

The canonical SMILES for 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide is CCC(CC)CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@](O)(C(=O)CC(N)=O)[C@H](C(CO)N(C)C)C[C@@H]1C2.

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

The InChIKey is ZBSPOJUSBAXEQM-NHXLKVDVSA-N. The full InChI is InChI=1S/C31H47N3O7/c1-7-17(8-2)10-9-11-18-14-22(33(3)4)20-12-19-13-21(23(16-35)34(5)6)31(41,24(36)15-25(32)37)30(40)26(19)29(39)27(20)28(18)38/h14,17,19,21,23,35,38-39,41H,7-13,15-16H2,1-6H3,(H2,32,37)/t19-,21-,23?,31+/m0/s1.

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

3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide has a molecular weight of 573.73 g/mol, XLogP of 2.35, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide is sourced from PubChem (CID 158200065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).