(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

C20H18N4O8 — CID 24886800

IUPAC(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
SMILESC[C@@H]1c2ccc(N=[N+]=[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/C20H18N4O8/c1-5-6-2-3-8(23-24-22)15(27)11(6)16(28)13-10(5)14(26)7-4-9(25)12(19(21)31)17(29)20(7,32)18(13)30/h2-3,5,7,10,12-14,26-27,32H,4H2,1H3,(H2,21,31)/t5-,7-,10-,12?,13?,14-,20-/m1/s1
InChIKeyMJCIAUAWMUPQCK-DKCNLOSKSA-N
MW442.38 g/mol
LogP-0.20
Rot. Bonds2

About (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

(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 (PubChem CID 24886800) has the molecular formula C20H18N4O8 and a molecular weight of 442.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24886800
Molecular FormulaC20H18N4O8
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name(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
SMILESC[C@@H]1c2ccc(N=[N+]=[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/C20H18N4O8/c1-5-6-2-3-8(23-24-22)15(27)11(6)16(28)13-10(5)14(26)7-4-9(25)12(19(21)31)17(29)20(7,32)18(13)30/h2-3,5,7,10,12-14,26-27,32H,4H2,1H3,(H2,21,31)/t5-,7-,10-,12?,13?,14-,20-/m1/s1
InChIKeyMJCIAUAWMUPQCK-DKCNLOSKSA-N
XLogP-0.20
TPSA220.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(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
(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
[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)-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
(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
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)-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
(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
(4aR,5aR,12aS)-7-(2-cyclopentyl-2-oxoethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90752750
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1c2ccc(N=[N+]=[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,6S,12aS)-9-azido-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MJCIAUAWMUPQCK-DKCNLOSKSA-N. The full InChI is InChI=1S/C20H18N4O8/c1-5-6-2-3-8(23-24-22)15(27)11(6)16(28)13-10(5)14(26)7-4-9(25)12(19(21)31)17(29)20(7,32)18(13)30/h2-3,5,7,10,12-14,26-27,32H,4H2,1H3,(H2,21,31)/t5-,7-,10-,12?,13?,14-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.38 g/mol, XLogP of -0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24886800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).