N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide

C23H19N3O9 — CID 90792909

IUPACN-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(NC(=O)c5ccno5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C23H19N3O9/c24-21(32)16-12(27)7-10-6-9-5-8-1-2-11(26-22(33)13-3-4-25-35-13)17(28)14(8)18(29)15(9)19(30)23(10,34)20(16)31/h1-4,9-10,15-16,28,34H,5-7H2,(H2,24,32)(H,26,33)/t9-,10-,15?,16?,23-/m0/s1
InChIKeyBSXHVZAOLQUQAW-NMRMHLMBSA-N
MW481.42 g/mol
LogP-0.43
Rot. Bonds3

About N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide

N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 90792909) has the molecular formula C23H19N3O9 and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID90792909
Molecular FormulaC23H19N3O9
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC NameN-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(NC(=O)c5ccno5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C23H19N3O9/c24-21(32)16-12(27)7-10-6-9-5-8-1-2-11(26-22(33)13-3-4-25-35-13)17(28)14(8)18(29)15(9)19(30)23(10,34)20(16)31/h1-4,9-10,15-16,28,34H,5-7H2,(H2,24,32)(H,26,33)/t9-,10-,15?,16?,23-/m0/s1
InChIKeyBSXHVZAOLQUQAW-NMRMHLMBSA-N
XLogP-0.43
TPSA206.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide (CID 90792909) is N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(NC(=O)c5ccno5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is BSXHVZAOLQUQAW-NMRMHLMBSA-N. The full InChI is InChI=1S/C23H19N3O9/c24-21(32)16-12(27)7-10-6-9-5-8-1-2-11(26-22(33)13-3-4-25-35-13)17(28)14(8)18(29)15(9)19(30)23(10,34)20(16)31/h1-4,9-10,15-16,28,34H,5-7H2,(H2,24,32)(H,26,33)/t9-,10-,15?,16?,23-/m0/s1.
What are the key properties of N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?
N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 481.42 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90792909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).