(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H28F3N3O9 — CID 90730580

About (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90730580) has the molecular formula C30H28F3N3O9 and a molecular weight of 631.56 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90730580
• Molecular Formula: C30H28F3N3O9
• Molecular Weight: 631.56 g/mol
• Exact Mass: 631.18
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C30H28F3N3O9/c1-11(2)16-10-18(36-28(43)35-14-3-5-15(6-4-14)45-30(31,32)33)23(38)21-17(16)8-12-7-13-9-19(37)22(27(34)42)26(41)29(13,44)25(40)20(12)24(21)39/h3-6,10-13,20,22,38,44H,7-9H2,1-2H3,(H2,34,42)(H2,35,36,43)/t12-,13+,20?,22?,29+/m1/s1
• InChIKey: RORLSWSIBZUMFL-SESHWUEUSA-N
• XLogP: 2.99
• TPSA: 202.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90730580) is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RORLSWSIBZUMFL-SESHWUEUSA-N. The full InChI is InChI=1S/C30H28F3N3O9/c1-11(2)16-10-18(36-28(43)35-14-3-5-15(6-4-14)45-30(31,32)33)23(38)21-17(16)8-12-7-13-9-19(37)22(27(34)42)26(41)29(13,44)25(40)20(12)24(21)39/h3-6,10-13,20,22,38,44H,7-9H2,1-2H3,(H2,34,42)(H2,35,36,43)/t12-,13+,20?,22?,29+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 631.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90730580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).