(3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate

C21H22ClN2O8- — CID 138911164

IUPAC(3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate
SMILESCN(C)[C@@H]1C(=O)C(O)(C(N)=O)C2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3CC12
InChIInChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25-26,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1
InChIKeyQRNKJWHRZHFTSK-VSSGKYIQSA-M
MW465.87 g/mol
LogP-2.00
Rot. Bonds2

About (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate

(3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate (PubChem CID 138911164) has the molecular formula C21H22ClN2O8- and a molecular weight of 465.87 g/mol. Its IUPAC name is (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate.

Molecular Properties

Compound Name(3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate
PubChem CID138911164
Molecular FormulaC21H22ClN2O8-
Molecular Weight465.87 g/mol
Exact Mass465.11
IUPAC Name(3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate
SMILESCN(C)[C@@H]1C(=O)C(O)(C(N)=O)C2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3CC12
InChIInChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25-26,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1
InChIKeyQRNKJWHRZHFTSK-VSSGKYIQSA-M
XLogP-2.00
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4aS,5S)-6-chloro-3-(dimethylamino)-1,5,9,10,11a-pentahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracene-1-carboxamide
CID 138911165
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphenic acid
CID 135923389
(6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 146156571
[(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
CID 170529218
(4S,4aS,5aS,6S,12aR)-7-bromo-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54676897
(3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride
CID 54721451
(4S,4aS,5aR,6S,12aS)-4-(dimethylamino)-2,6,10,11a,12a-pentahydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 162345187
(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
(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
CID 54711174
(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
CID 54743970
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate?
The IUPAC name of (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate (CID 138911164) is (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate.
What is the SMILES notation for (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate?
The canonical SMILES for (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate is CN(C)[C@@H]1C(=O)C(O)(C(N)=O)C2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3CC12.
What is the InChIKey of (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate?
The InChIKey is QRNKJWHRZHFTSK-VSSGKYIQSA-M. The full InChI is InChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25-26,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1.
What are the key properties of (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate?
(3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate has a molecular weight of 465.87 g/mol, XLogP of -2.00, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5S)-1-carbamoyl-6-chloro-3-(dimethylamino)-1,5,9,11a-tetrahydroxy-5-methyl-2,11-dioxo-3,3a,4,4a-tetrahydrocyclopenta[b]anthracen-10-olate is sourced from PubChem (CID 138911164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).