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

C23H29N3O8 — CID 118082901

IUPAC3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
SMILESCC(=O)c1cc(N)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O
InChIInChI=1S/C23H29N3O8/c1-9(28)11-6-14(24)20(31)19-12(11)4-10-5-13(15(8-27)26(2)3)23(34,16(29)7-17(25)30)22(33)18(10)21(19)32/h6,10,13,15,27,31-32,34H,4-5,7-8,24H2,1-3H3,(H2,25,30)/t10-,13-,15+,23+/m0/s1
InChIKeyCFZINRDZCJEROK-GCFITLQWSA-N
MW475.50 g/mol
LogP-0.69
Rot. Bonds7

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

3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide (PubChem CID 118082901) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
PubChem CID118082901
Molecular FormulaC23H29N3O8
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
SMILESCC(=O)c1cc(N)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O
InChIInChI=1S/C23H29N3O8/c1-9(28)11-6-14(24)20(31)19-12(11)4-10-5-13(15(8-27)26(2)3)23(34,16(29)7-17(25)30)22(33)18(10)21(19)32/h6,10,13,15,27,31-32,34H,4-5,7-8,24H2,1-3H3,(H2,25,30)/t10-,13-,15+,23+/m0/s1
InChIKeyCFZINRDZCJEROK-GCFITLQWSA-N
XLogP-0.69
TPSA204.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate
CID 118082755
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
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
3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
CID 123627523
3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
CID 123929696
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
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
3-acetyl-8-amino-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 23580024
(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135955746
(4aS,5aR,12aR)-9-amino-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184295
7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719194
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?
The IUPAC name of 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide (CID 118082901) is 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-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-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?
The canonical SMILES for 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide is CC(=O)c1cc(N)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1=C2O.
What is the InChIKey of 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?
The InChIKey is CFZINRDZCJEROK-GCFITLQWSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-9(28)11-6-14(24)20(31)19-12(11)4-10-5-13(15(8-27)26(2)3)23(34,16(29)7-17(25)30)22(33)18(10)21(19)32/h6,10,13,15,27,31-32,34H,4-5,7-8,24H2,1-3H3,(H2,25,30)/t10-,13-,15+,23+/m0/s1.
What are the key properties of 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide?
3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide has a molecular weight of 475.50 g/mol, XLogP of -0.69, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide is sourced from PubChem (CID 118082901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).