(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H36FN3O7 — CID 123237009

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123237009) has the molecular formula C28H36FN3O7 and a molecular weight of 545.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-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)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123237009
• Molecular Formula: C28H36FN3O7
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.25
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@@H](NCc1cc(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(O)C(=O)C1C2=O)C(C)(C)C
• InChI: InChI=1S/C28H36FN3O7/c1-11(27(2,3)4)31-10-13-9-16(33)18-14(20(13)29)7-12-8-15-21(32(5)6)23(35)19(26(30)38)25(37)28(15,39)24(36)17(12)22(18)34/h9,11-12,15,17,19,21,31,33,39H,7-8,10H2,1-6H3,(H2,30,38)/t11-,12+,15+,17?,19?,21+,28+/m1/s1
• InChIKey: ODBJXQKAIGUFBM-OIHANHHTSA-N
• XLogP: 0.53
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-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)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123237009) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-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)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-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)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@@H](NCc1cc(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(O)C(=O)C1C2=O)C(C)(C)C.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ODBJXQKAIGUFBM-OIHANHHTSA-N. The full InChI is InChI=1S/C28H36FN3O7/c1-11(27(2,3)4)31-10-13-9-16(33)18-14(20(13)29)7-12-8-15-21(32(5)6)23(35)19(26(30)38)25(37)28(15,39)24(36)17(12)22(18)34/h9,11-12,15,17,19,21,31,33,39H,7-8,10H2,1-6H3,(H2,30,38)/t11-,12+,15+,17?,19?,21+,28+/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 0.53, 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)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123237009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).