(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H28F3NO7 — CID 91130389

About (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91130389) has the molecular formula C30H28F3NO7 and a molecular weight of 571.55 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91130389
• Molecular Formula: C30H28F3NO7
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.18
• IUPAC Name: (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCOc1ccc(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C30H28F3NO7/c1-2-3-10-41-21-9-8-18(14-4-6-16(7-5-14)30(31,32)33)19-12-15-11-17-13-20(35)24(28(34)39)27(38)29(17,40)26(37)22(15)25(36)23(19)21/h4-9,15,17,22,24,40H,2-3,10-13H2,1H3,(H2,34,39)/t15-,17+,22?,24?,29+/m1/s1
• InChIKey: UKNAIRKNJKHUBM-GUTCOTKXSA-N
• XLogP: 3.49
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91130389) is (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCOc1ccc(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is UKNAIRKNJKHUBM-GUTCOTKXSA-N. The full InChI is InChI=1S/C30H28F3NO7/c1-2-3-10-41-21-9-8-18(14-4-6-16(7-5-14)30(31,32)33)19-12-15-11-17-13-20(35)24(28(34)39)27(38)29(17,40)26(37)22(15)25(36)23(19)21/h4-9,15,17,22,24,40H,2-3,10-13H2,1H3,(H2,34,39)/t15-,17+,22?,24?,29+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 571.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91130389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).