(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H40FN3O7 — CID 67816023

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67816023) has the molecular formula C30H40FN3O7 and a molecular weight of 573.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67816023
• Molecular Formula: C30H40FN3O7
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.29
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C(C)(C)N(C)CC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H40FN3O7/c1-28(2,3)12-34(8)29(4,5)15-11-17(35)19-14(21(15)31)9-13-10-16-22(33(6)7)24(37)20(27(32)40)26(39)30(16,41)25(38)18(13)23(19)36/h11,13,16,22,35-36,39,41H,9-10,12H2,1-8H3,(H2,32,40)/t13-,16-,22-,30-/m0/s1
• InChIKey: OVQXAVZXGAPSBF-RSOPFNNPSA-N
• XLogP: 2.32
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67816023) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C(C)(C)N(C)CC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OVQXAVZXGAPSBF-RSOPFNNPSA-N. The full InChI is InChI=1S/C30H40FN3O7/c1-28(2,3)12-34(8)29(4,5)15-11-17(35)19-14(21(15)31)9-13-10-16-22(33(6)7)24(37)20(27(32)40)26(39)30(16,41)25(38)18(13)23(19)36/h11,13,16,22,35-36,39,41H,9-10,12H2,1-8H3,(H2,32,40)/t13-,16-,22-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67816023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).