(4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H26N2O8 — CID 140502824

About (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140502824) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140502824
• Molecular Formula: C25H26N2O8
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.17
• IUPAC Name: (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3[C@H](CC(=O)C3CCC3)[C@H]2CC1=O
• InChI: InChI=1S/C25H26N2O8/c26-14-5-4-10-6-12-11(7-15(28)9-2-1-3-9)13-8-16(29)19(24(27)34)23(33)25(13,35)22(32)18(12)21(31)17(10)20(14)30/h4-5,9,11-13,30-31,33,35H,1-3,6-8,26H2,(H2,27,34)/t11-,12-,13+,25-/m0/s1
• InChIKey: UAKKZGPURLOIGB-FGFNRVIRSA-N
• XLogP: 0.99
• TPSA: 201.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140502824) is (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3[C@H](CC(=O)C3CCC3)[C@H]2CC1=O.

What is the InChIKey of (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is UAKKZGPURLOIGB-FGFNRVIRSA-N. The full InChI is InChI=1S/C25H26N2O8/c26-14-5-4-10-6-12-11(7-15(28)9-2-1-3-9)13-8-16(29)19(24(27)34)23(33)25(13,35)22(32)18(12)21(31)17(10)20(14)30/h4-5,9,11-13,30-31,33,35H,1-3,6-8,26H2,(H2,27,34)/t11-,12-,13+,25-/m0/s1.

What are the key properties of (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 0.99, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140502824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).