(4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H25BrN2O8 — CID 177229572

About (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229572) has the molecular formula C24H25BrN2O8 and a molecular weight of 549.37 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229572
• Molecular Formula: C24H25BrN2O8
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.08
• IUPAC Name: (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-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(O)cccc4C[C@H]3C[C@H]2[C@@H](NCC2(CBr)COC2)C1=O
• InChI: InChI=1S/C24H25BrN2O8/c25-6-23(8-35-9-23)7-27-17-12-5-11-4-10-2-1-3-13(28)14(10)18(29)15(11)20(31)24(12,34)21(32)16(19(17)30)22(26)33/h1-3,11-12,17,27-29,32,34H,4-9H2,(H2,26,33)/t11-,12-,17+,24-/m0/s1
• InChIKey: JOKOKWXZGWGHPM-XLESHAPLSA-N
• XLogP: 0.40
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229572) is (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-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(O)cccc4C[C@H]3C[C@H]2[C@@H](NCC2(CBr)COC2)C1=O.

What is the InChIKey of (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JOKOKWXZGWGHPM-XLESHAPLSA-N. The full InChI is InChI=1S/C24H25BrN2O8/c25-6-23(8-35-9-23)7-27-17-12-5-11-4-10-2-1-3-13(28)14(10)18(29)15(11)20(31)24(12,34)21(32)16(19(17)30)22(26)33/h1-3,11-12,17,27-29,32,34H,4-9H2,(H2,26,33)/t11-,12-,17+,24-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 549.37 g/mol, XLogP of 0.40, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).