(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H30FNO5 — CID 6660955

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660955) has the molecular formula C40H30FNO5 and a molecular weight of 623.68 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6660955
• Molecular Formula: C40H30FNO5
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.21
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(O)c(F)c3)C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
• InChI: InChI=1S/C40H30FNO5/c41-32-20-24(16-19-33(32)43)36-27-17-18-28-35(39(47)42(38(28)46)26-14-8-3-9-15-26)30(27)21-31-37(45)29(23-10-4-1-5-11-23)22-34(44)40(31,36)25-12-6-2-7-13-25/h1-17,19-20,22,28,30-31,35-36,43H,18,21H2/t28-,30+,31-,35-,36-,40-/m0/s1
• InChIKey: HFSBLWGIAOIDLS-PLHNZGBSSA-N
• XLogP: 6.56
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660955) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccc(O)c(F)c3)C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HFSBLWGIAOIDLS-PLHNZGBSSA-N. The full InChI is InChI=1S/C40H30FNO5/c41-32-20-24(16-19-33(32)43)36-27-17-18-28-35(39(47)42(38(28)46)26-14-8-3-9-15-26)30(27)21-31-37(45)29(23-10-4-1-5-11-23)22-34(44)40(31,36)25-12-6-2-7-13-25/h1-17,19-20,22,28,30-31,35-36,43H,18,21H2/t28-,30+,31-,35-,36-,40-/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 623.68 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6660955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).