(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C20H20N2O8 — CID 10364576

IUPAC(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(N)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C20H20N2O8/c1-5-6-2-3-8(21)15(25)11(6)16(26)13-10(5)14(24)7-4-9(23)12(19(22)29)17(27)20(7,30)18(13)28/h2-3,5,7,10,12-14,24-25,30H,4,21H2,1H3,(H2,22,29)/t5-,7+,10+,12?,13?,14+,20+/m0/s1
InChIKeyZISLZMYPGRTKKW-KEUXCKIGSA-N
MW416.39 g/mol
LogP-1.56
Rot. Bonds1

About (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10364576) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10364576
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(N)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C20H20N2O8/c1-5-6-2-3-8(21)15(25)11(6)16(26)13-10(5)14(24)7-4-9(23)12(19(22)29)17(27)20(7,30)18(13)28/h2-3,5,7,10,12-14,24-25,30H,4,21H2,1H3,(H2,22,29)/t5-,7+,10+,12?,13?,14+,20+/m0/s1
InChIKeyZISLZMYPGRTKKW-KEUXCKIGSA-N
XLogP-1.56
TPSA198.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
(4aR,5S,5aR,6R,12aS)-9-(cyclobutylidenemethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91152325
(4aR,5S,5aR,6S,12aS)-9-azido-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886800
(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91285788
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
[4-[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-4-methylpentyl] carbamimidate
CID 91236973
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(4-methylphenyl)sulfonylcarbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90911239
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91316114
(4aR,5S,5aR,6R,12aS)-9-amino-8-chloro-5,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24885825
ethyl 2-[[(5R,5aR,6S,6aR,10aS)-9-carbamoyl-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 90858940
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 3-methylbutanoate
CID 90875487
(6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid
CID 91150278

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10364576) is (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(N)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZISLZMYPGRTKKW-KEUXCKIGSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-5-6-2-3-8(21)15(25)11(6)16(26)13-10(5)14(24)7-4-9(23)12(19(22)29)17(27)20(7,30)18(13)28/h2-3,5,7,10,12-14,24-25,30H,4,21H2,1H3,(H2,22,29)/t5-,7+,10+,12?,13?,14+,20+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 416.39 g/mol, XLogP of -1.56, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10364576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).