(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H30FN3O8 — CID 10120963

About (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10120963) has the molecular formula C30H30FN3O8 and a molecular weight of 579.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10120963
• Molecular Formula: C30H30FN3O8
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.20
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)NCc1cc(-c2ccc(F)cc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C30H30FN3O8/c1-12(35)33-11-15-9-17(13-4-6-16(31)7-5-13)18-8-14-10-19-23(34(2)3)26(38)22(29(32)41)28(40)30(19,42)27(39)20(14)25(37)21(18)24(15)36/h4-7,9,14,19-20,22-23,36,42H,8,10-11H2,1-3H3,(H2,32,41)(H,33,35)/t14-,19-,20?,22?,23-,30-/m0/s1
• InChIKey: XEFYYINZMFEFGB-BROMSOABSA-N
• XLogP: 0.31
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10120963) is (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)NCc1cc(-c2ccc(F)cc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XEFYYINZMFEFGB-BROMSOABSA-N. The full InChI is InChI=1S/C30H30FN3O8/c1-12(35)33-11-15-9-17(13-4-6-16(31)7-5-13)18-8-14-10-19-23(34(2)3)26(38)22(29(32)41)28(40)30(19,42)27(39)20(14)25(37)21(18)24(15)36/h4-7,9,14,19-20,22-23,36,42H,8,10-11H2,1-3H3,(H2,32,41)(H,33,35)/t14-,19-,20?,22?,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10120963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).