(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)

C28H26NO7Rb — CID 173480809

IUPAC(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](c4cc[c-]cc4)[C@H]3C[C@H]2[C@H](N(C)C)C1=O.[Rb+]
InChIInChI=1S/C28H26NO7.Rb/c1-13(30)19-25(33)23(29(2)3)17-12-16-20(14-8-5-4-6-9-14)15-10-7-11-18(31)21(15)24(32)22(16)27(35)28(17,36)26(19)34;/h5-11,16-17,20,23,31-32,34,36H,12H2,1-3H3;/q-1;+1/t16-,17+,20-,23+,28-;/m1./s1
InChIKeyXEHQXUVKPLCEBD-LXUYAFDVSA-N
MW573.98 g/mol
LogP-0.54
Rot. Bonds3

About (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)

(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+) (PubChem CID 173480809) has the molecular formula C28H26NO7Rb and a molecular weight of 573.98 g/mol. Its IUPAC name is (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+).

Molecular Properties

Compound Name(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)
PubChem CID173480809
Molecular FormulaC28H26NO7Rb
Molecular Weight573.98 g/mol
Exact Mass573.08
IUPAC Name(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](c4cc[c-]cc4)[C@H]3C[C@H]2[C@H](N(C)C)C1=O.[Rb+]
InChIInChI=1S/C28H26NO7.Rb/c1-13(30)19-25(33)23(29(2)3)17-12-16-20(14-8-5-4-6-9-14)15-10-7-11-18(31)21(15)24(32)22(16)27(35)28(17,36)26(19)34;/h5-11,16-17,20,23,31-32,34,36H,12H2,1-3H3;/q-1;+1/t16-,17+,20-,23+,28-;/m1./s1
InChIKeyXEHQXUVKPLCEBD-LXUYAFDVSA-N
XLogP-0.54
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.98
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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CID 59293030
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
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(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
(4S,4aR,5aR,6R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98218915
(4R,4aS,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742644

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)?
The IUPAC name of (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+) (CID 173480809) is (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+).
What is the SMILES notation for (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)?
The canonical SMILES for (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+) is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](c4cc[c-]cc4)[C@H]3C[C@H]2[C@H](N(C)C)C1=O.[Rb+].
What is the InChIKey of (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)?
The InChIKey is XEHQXUVKPLCEBD-LXUYAFDVSA-N. The full InChI is InChI=1S/C28H26NO7.Rb/c1-13(30)19-25(33)23(29(2)3)17-12-16-20(14-8-5-4-6-9-14)15-10-7-11-18(31)21(15)24(32)22(16)27(35)28(17,36)26(19)34;/h5-11,16-17,20,23,31-32,34,36H,12H2,1-3H3;/q-1;+1/t16-,17+,20-,23+,28-;/m1./s1.
What are the key properties of (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)?
(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+) has a molecular weight of 573.98 g/mol, XLogP of -0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+) is sourced from PubChem (CID 173480809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).