3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol

C23H31NO8 — CID 158551849

IUPAC3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol
SMILESCC(C)O.Cc1ccc(O)c2c1C[C@H]1C[C@@H](CCO)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O
InChIInChI=1S/C20H23NO7.C3H8O/c1-9-2-3-13(23)17-12(9)7-10-6-11(4-5-22)20(28,14(24)8-15(21)25)19(27)16(10)18(17)26;1-3(2)4/h2-3,10-11,22-23,26,28H,4-8H2,1H3,(H2,21,25);3-4H,1-2H3/t10-,11-,20-;/m1./s1
InChIKeyTYKMRCQXDGLYRD-MNOVCEDUSA-N
MW449.50 g/mol
LogP0.68
Rot. Bonds5

About 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol

3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol (PubChem CID 158551849) has the molecular formula C23H31NO8 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol.

Molecular Properties

Compound Name3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol
PubChem CID158551849
Molecular FormulaC23H31NO8
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Name3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol
SMILESCC(C)O.Cc1ccc(O)c2c1C[C@H]1C[C@@H](CCO)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O
InChIInChI=1S/C20H23NO7.C3H8O/c1-9-2-3-13(23)17-12(9)7-10-6-11(4-5-22)20(28,14(24)8-15(21)25)19(27)16(10)18(17)26;1-3(2)4/h2-3,10-11,22-23,26,28H,4-8H2,1H3,(H2,21,25);3-4H,1-2H3/t10-,11-,20-;/m1./s1
InChIKeyTYKMRCQXDGLYRD-MNOVCEDUSA-N
XLogP0.68
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol?
The IUPAC name of 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol (CID 158551849) is 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol.
What is the SMILES notation for 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol?
The canonical SMILES for 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol is CC(C)O.Cc1ccc(O)c2c1C[C@H]1C[C@@H](CCO)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O.
What is the InChIKey of 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol?
The InChIKey is TYKMRCQXDGLYRD-MNOVCEDUSA-N. The full InChI is InChI=1S/C20H23NO7.C3H8O/c1-9-2-3-13(23)17-12(9)7-10-6-11(4-5-22)20(28,14(24)8-15(21)25)19(27)16(10)18(17)26;1-3(2)4/h2-3,10-11,22-23,26,28H,4-8H2,1H3,(H2,21,25);3-4H,1-2H3/t10-,11-,20-;/m1./s1.
What are the key properties of 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol?
3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol has a molecular weight of 449.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol is sourced from PubChem (CID 158551849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).