(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C28H40N4O8 — CID 126547848

About (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 126547848) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 126547848
• Molecular Formula: C28H40N4O8
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNOC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H40N4O8/c1-27(2,3)40-30-11-13-10-16(31(4)5)14-8-12-9-15-20(32(6)7)23(35)19(26(29)38)25(37)28(15,39)24(36)17(12)22(34)18(14)21(13)33/h10,12,15,19-20,23,30,33-35,39H,8-9,11H2,1-7H3,(H2,29,38)/t12-,15-,19?,20?,23?,28-/m0/s1
• InChIKey: KFSWZHKXDTWUKE-KOAZFXMNSA-N
• XLogP: 0.01
• TPSA: 185.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 126547848) is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1cc(CNOC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is KFSWZHKXDTWUKE-KOAZFXMNSA-N. The full InChI is InChI=1S/C28H40N4O8/c1-27(2,3)40-30-11-13-10-16(31(4)5)14-8-12-9-15-20(32(6)7)23(35)19(26(29)38)25(37)28(15,39)24(36)17(12)22(34)18(14)21(13)33/h10,12,15,19-20,23,30,33-35,39H,8-9,11H2,1-7H3,(H2,29,38)/t12-,15-,19?,20?,23?,28-/m0/s1.

What are the key properties of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 0.01, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 126547848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).