(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C23H24FNO8 — CID 67474653

IUPAC(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([18F])c4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C23H24FNO8/c1-7-11-9(24)5-6-10(27)14(11)18(28)15-12(7)19(29)16-17(25(3)4)20(30)13(8(2)26)21(31)23(16,33)22(15)32/h5-7,12,16-17,19,27-29,31,33H,1-4H3/t7-,12+,16+,17-,19-,23+/m0/s1/i24-1
InChIKeyDLYRHOAEYUGRPZ-NWBZTPORSA-N
MW460.44 g/mol
LogP0.74
Rot. Bonds2

About (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 67474653) has the molecular formula C23H24FNO8 and a molecular weight of 460.44 g/mol. Its IUPAC name is (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID67474653
Molecular FormulaC23H24FNO8
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([18F])c4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C23H24FNO8/c1-7-11-9(24)5-6-10(27)14(11)18(28)15-12(7)19(29)16-17(25(3)4)20(30)13(8(2)26)21(31)23(16,33)22(15)32/h5-7,12,16-17,19,27-29,31,33H,1-4H3/t7-,12+,16+,17-,19-,23+/m0/s1/i24-1
InChIKeyDLYRHOAEYUGRPZ-NWBZTPORSA-N
XLogP0.74
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione with MolForge

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Related Compounds

7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54677109
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708232
(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
CID 67474478
4-(dimethylamino)-7,9-difluoro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118505012
(6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 158935188
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72642666
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692079
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 67474653) is (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([18F])c4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is DLYRHOAEYUGRPZ-NWBZTPORSA-N. The full InChI is InChI=1S/C23H24FNO8/c1-7-11-9(24)5-6-10(27)14(11)18(28)15-12(7)19(29)16-17(25(3)4)20(30)13(8(2)26)21(31)23(16,33)22(15)32/h5-7,12,16-17,19,27-29,31,33H,1-4H3/t7-,12+,16+,17-,19-,23+/m0/s1/i24-1.
What are the key properties of (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 460.44 g/mol, XLogP of 0.74, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 67474653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).