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

C33H40FN3O7 — CID 67816984

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

(4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67816984) has the molecular formula C33H40FN3O7 and a molecular weight of 609.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-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)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67816984
• Molecular Formula: C33H40FN3O7
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.29
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-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(CNCC56CC7CC(CC(C7)C5)C6)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C33H40FN3O7/c1-37(2)26-20-7-17-6-19-23(27(39)22(17)29(41)33(20,44)30(42)24(28(26)40)31(35)43)21(38)8-18(25(19)34)12-36-13-32-9-14-3-15(10-32)5-16(4-14)11-32/h8,14-17,20,26,36,38-39,42,44H,3-7,9-13H2,1-2H3,(H2,35,43)/t14?,15?,16?,17-,20-,26-,32?,33-/m0/s1
• InChIKey: OAKDMAKGEHUAPF-RVRMAVDDSA-N
• XLogP: 2.41
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
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)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-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)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67816984) is (4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-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)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-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)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-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(CNCC56CC7CC(CC(C7)C5)C6)c(F)c4C[C@H]3C[C@@H]12.

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

The InChIKey is OAKDMAKGEHUAPF-RVRMAVDDSA-N. The full InChI is InChI=1S/C33H40FN3O7/c1-37(2)26-20-7-17-6-19-23(27(39)22(17)29(41)33(20,44)30(42)24(28(26)40)31(35)43)21(38)8-18(25(19)34)12-36-13-32-9-14-3-15(10-32)5-16(4-14)11-32/h8,14-17,20,26,36,38-39,42,44H,3-7,9-13H2,1-2H3,(H2,35,43)/t14?,15?,16?,17-,20-,26-,32?,33-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 609.70 g/mol, XLogP of 2.41, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67816984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).