N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide

C29H23N3O9 — CID 58648278

IUPACN-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccno6)c5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C29H23N3O9/c30-27(38)23-19(34)11-14-8-13-10-17-16(12-2-1-3-15(9-12)32-28(39)20-6-7-31-41-20)4-5-18(33)22(17)24(35)21(13)25(36)29(14,40)26(23)37/h1-7,9,13-14,33,35,37,40H,8,10-11H2,(H2,30,38)(H,32,39)/t13-,14+,29+/m1/s1
InChIKeyXJGJCXDEAIJABB-JFTGJMIGSA-N
MW557.52 g/mol
LogP2.33
Rot. Bonds4

About N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide

N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 58648278) has the molecular formula C29H23N3O9 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID58648278
Molecular FormulaC29H23N3O9
Molecular Weight557.52 g/mol
Exact Mass557.14
IUPAC NameN-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccno6)c5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C29H23N3O9/c30-27(38)23-19(34)11-14-8-13-10-17-16(12-2-1-3-15(9-12)32-28(39)20-6-7-31-41-20)4-5-18(33)22(17)24(35)21(13)25(36)29(14,40)26(23)37/h1-7,9,13-14,33,35,37,40H,8,10-11H2,(H2,30,38)(H,32,39)/t13-,14+,29+/m1/s1
InChIKeyXJGJCXDEAIJABB-JFTGJMIGSA-N
XLogP2.33
TPSA213.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (CID 58648278) is N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccno6)c5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is XJGJCXDEAIJABB-JFTGJMIGSA-N. The full InChI is InChI=1S/C29H23N3O9/c30-27(38)23-19(34)11-14-8-13-10-17-16(12-2-1-3-15(9-12)32-28(39)20-6-7-31-41-20)4-5-18(33)22(17)24(35)21(13)25(36)29(14,40)26(23)37/h1-7,9,13-14,33,35,37,40H,8,10-11H2,(H2,30,38)(H,32,39)/t13-,14+,29+/m1/s1.
What are the key properties of N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 557.52 g/mol, XLogP of 2.33, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 58648278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).