(4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H25F6N3O10 — CID 90919982

About (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90919982) has the molecular formula C31H25F6N3O10 and a molecular weight of 713.54 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90919982
• Molecular Formula: C31H25F6N3O10
• Molecular Weight: 713.54 g/mol
• Exact Mass: 713.14
• IUPAC Name: (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(NC(=O)NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C31H25F6N3O10/c1-9-13-2-3-15(39-28(49)40-17(42)6-10-4-11(30(32,33)34)7-12(5-10)31(35,36)37)23(44)19(13)24(45)21-18(9)22(43)14-8-16(41)20(27(38)48)25(46)29(14,50)26(21)47/h2-5,7,9,14,18,20-22,43-44,50H,6,8H2,1H3,(H2,38,48)(H2,39,40,42,49)/t9-,14+,18+,20?,21?,22+,29+/m0/s1
• InChIKey: NZTXMMFLWSJGIQ-VGZJJTHUSA-N
• XLogP: 1.79
• TPSA: 230.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.54
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90919982) is (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NZTXMMFLWSJGIQ-VGZJJTHUSA-N. The full InChI is InChI=1S/C31H25F6N3O10/c1-9-13-2-3-15(39-28(49)40-17(42)6-10-4-11(30(32,33)34)7-12(5-10)31(35,36)37)23(44)19(13)24(45)21-18(9)22(43)14-8-16(41)20(27(38)48)25(46)29(14,50)26(21)47/h2-5,7,9,14,18,20-22,43-44,50H,6,8H2,1H3,(H2,38,48)(H2,39,40,42,49)/t9-,14+,18+,20?,21?,22+,29+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 713.54 g/mol, XLogP of 1.79, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aS)-9-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90919982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).