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

C34H40FN3O7 — CID 126663756

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

(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126663756) has the molecular formula C34H40FN3O7 and a molecular weight of 621.71 g/mol. Its IUPAC name is (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126663756
• Molecular Formula: C34H40FN3O7
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.29
• IUPAC Name: (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)OCCNCc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C)C(Oc3ccccc3)=C1C2=O
• InChI: InChI=1S/C34H40FN3O7/c1-17(2)44-12-11-37-16-19-15-23(39)25-21(27(19)35)13-18-14-22-28(38(4)5)30(41)26(33(36)43)31(42)34(22,3)32(24(18)29(25)40)45-20-9-7-6-8-10-20/h6-10,15,17-18,22,28,37,39,42H,11-14,16H2,1-5H3,(H2,36,43)/t18-,22-,28-,34-/m0/s1
• InChIKey: NYUFNWJKWMXIRR-FIGUFHNBSA-N
• XLogP: 3.57
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126663756) is (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)OCCNCc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C)C(Oc3ccccc3)=C1C2=O.

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

The InChIKey is NYUFNWJKWMXIRR-FIGUFHNBSA-N. The full InChI is InChI=1S/C34H40FN3O7/c1-17(2)44-12-11-37-16-19-15-23(39)25-21(27(19)35)13-18-14-22-28(38(4)5)30(41)26(33(36)43)31(42)34(22,3)32(24(18)29(25)40)45-20-9-7-6-8-10-20/h6-10,15,17-18,22,28,37,39,42H,11-14,16H2,1-5H3,(H2,36,43)/t18-,22-,28-,34-/m0/s1.

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

(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR,12aS)-4-(dimethylamino)-7-fluoro-1,10-dihydroxy-12a-methyl-3,11-dioxo-12-phenoxy-8-[(2-propan-2-yloxyethylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126663756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).