(4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

C26H25N3O10 — CID 177228949

About (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

(4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 177228949) has the molecular formula C26H25N3O10 and a molecular weight of 539.50 g/mol. Its IUPAC name is (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 177228949
• Molecular Formula: C26H25N3O10
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.15
• IUPAC Name: (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CO/N=C1\C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5nc(C(C)(C)O)co5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C26H25N3O10/c1-25(2,36)14-8-39-24(28-14)10-4-5-13(30)16-11(10)6-9-7-12-18(29-38-3)20(32)17(23(27)35)22(34)26(12,37)21(33)15(9)19(16)31/h4-5,8-9,12,30-32,36-37H,6-7H2,1-3H3,(H2,27,35)/b29-18-/t9-,12-,26-/m0/s1
• InChIKey: NIXMKUOJCCGWOQ-TZKKKVFLSA-N
• XLogP: 0.92
• TPSA: 226.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 177228949) is (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is CO/N=C1\C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5nc(C(C)(C)O)co5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is NIXMKUOJCCGWOQ-TZKKKVFLSA-N. The full InChI is InChI=1S/C26H25N3O10/c1-25(2,36)14-8-39-24(28-14)10-4-5-13(30)16-11(10)6-9-7-12-18(29-38-3)20(32)17(23(27)35)22(34)26(12,37)21(33)15(9)19(16)31/h4-5,8-9,12,30-32,36-37H,6-7H2,1-3H3,(H2,27,35)/b29-18-/t9-,12-,26-/m0/s1.

What are the key properties of (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 539.50 g/mol, XLogP of 0.92, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,4aS,5aR,12aS)-3,10,11,12a-tetrahydroxy-7-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-4-methoxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 177228949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).