(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32F3N3O7 — CID 91515100

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91515100) has the molecular formula C27H32F3N3O7 and a molecular weight of 567.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91515100
• Molecular Formula: C27H32F3N3O7
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.22
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCc1cc(CNCCC(F)(F)F)c(O)c2c1C[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
• InChI: InChI=1S/C27H32F3N3O7/c1-4-11-7-13(10-32-6-5-26(28,29)30)20(34)17-14(11)8-12-9-15-19(33(2)3)22(36)18(25(31)39)24(38)27(15,40)23(37)16(12)21(17)35/h7,12,15-16,18-19,32,34,40H,4-6,8-10H2,1-3H3,(H2,31,39)/t12-,15-,16?,18?,19-,27-/m0/s1
• InChIKey: YPARLPRIWCZECJ-UEEDRSONSA-N
• XLogP: 0.47
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	0.47
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91515100) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1cc(CNCCC(F)(F)F)c(O)c2c1C[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.

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

The InChIKey is YPARLPRIWCZECJ-UEEDRSONSA-N. The full InChI is InChI=1S/C27H32F3N3O7/c1-4-11-7-13(10-32-6-5-26(28,29)30)20(34)17-14(11)8-12-9-15-19(33(2)3)22(36)18(25(31)39)24(38)27(15,40)23(37)16(12)21(17)35/h7,12,15-16,18-19,32,34,40H,4-6,8-10H2,1-3H3,(H2,31,39)/t12-,15-,16?,18?,19-,27-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 0.47, 7 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)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91515100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).