(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H39F3N4O6 — CID 137103836

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137103836) has the molecular formula C30H39F3N4O6 and a molecular weight of 608.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137103836
• Molecular Formula: C30H39F3N4O6
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.28
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(c(O)cc(CN(C)[C@H](C)C(C)(C)C)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C30H39F3N4O6/c1-12(28(2,3)4)37(7)11-14-10-17(38)19-15(21(14)30(31,32)33)8-13-9-16-22(36(5)6)24(40)20(27(35)42)25(34)29(16,43)26(41)18(13)23(19)39/h10,12-13,16,22,34,38-40,43H,8-9,11H2,1-7H3,(H2,35,42)/b34-25+/t12-,13+,16+,22+,29-/m1/s1
• InChIKey: DAURMYHLUOJOBP-FUXDPPBMSA-N
• XLogP: 3.30
• TPSA: 171.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137103836) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(c(O)cc(CN(C)[C@H](C)C(C)(C)C)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is DAURMYHLUOJOBP-FUXDPPBMSA-N. The full InChI is InChI=1S/C30H39F3N4O6/c1-12(28(2,3)4)37(7)11-14-10-17(38)19-15(21(14)30(31,32)33)8-13-9-16-22(36(5)6)24(40)20(27(35)42)25(34)29(16,43)26(41)18(13)23(19)39/h10,12-13,16,22,34,38-40,43H,8-9,11H2,1-7H3,(H2,35,42)/b34-25+/t12-,13+,16+,22+,29-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 608.66 g/mol, XLogP of 3.30, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137103836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).