(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H40FN3O6 — CID 89016231

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89016231) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 89016231
• Molecular Formula: C30H40FN3O6
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CN(CC)C(C)(C)CC)cc(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C30H40FN3O6/c1-8-29(4,5)34(9-2)13-16-12-19(35)22-17(23(16)31)10-15-11-18-24(33(6)7)26(37)20(28(32)39)14(3)30(18,40)27(38)21(15)25(22)36/h12,15,18,24,35-37,40H,3,8-11,13H2,1-2,4-7H3,(H2,32,39)/t15-,18-,24-,30-/m0/s1
• InChIKey: SAALGQZEIPYEBW-JOSRSFNQSA-N
• XLogP: 3.10
• TPSA: 147.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89016231) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CN(CC)C(C)(C)CC)cc(O)c4C(O)=C3C(=O)[C@]12O.

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

The InChIKey is SAALGQZEIPYEBW-JOSRSFNQSA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-8-29(4,5)34(9-2)13-16-12-19(35)22-17(23(16)31)10-15-11-18-24(33(6)7)26(37)20(28(32)39)14(3)30(18,40)27(38)21(15)25(22)36/h12,15,18,24,35-37,40H,3,8-11,13H2,1-2,4-7H3,(H2,32,39)/t15-,18-,24-,30-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 3.10, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[ethyl(2-methylbutan-2-yl)amino]methyl]-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89016231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).