6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

C43H39NO8 — CID 6661780

About 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 6661780) has the molecular formula C43H39NO8 and a molecular weight of 697.78 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6661780
• Molecular Formula: C43H39NO8
• Molecular Weight: 697.78 g/mol
• Exact Mass: 697.27
• IUPAC Name: 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@]4(c5ccccc5)C(=O)C=C(c5ccccc5)C(=O)[C@@H]4C[C@H]32)C1=O
• InChI: InChI=1S/C43H39NO8/c45-29-15-18-35-26(21-29)20-27(24-52-35)39-30-16-17-31-38(42(51)44(41(31)50)19-9-3-8-14-37(47)48)33(30)22-34-40(49)32(25-10-4-1-5-11-25)23-36(46)43(34,39)28-12-6-2-7-13-28/h1-2,4-7,10-13,15-16,18,21,23-24,31,33-34,38-39,45H,3,8-9,14,17,19-20,22H2,(H,47,48)/t31-,33+,34-,38-,39-,43-/m0/s1
• InChIKey: SHFDIKJZRNOWAN-ARUUIFEZSA-N
• XLogP: 6.21
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.78
LogP ≤ 5	6.21
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 6661780) is 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@]4(c5ccccc5)C(=O)C=C(c5ccccc5)C(=O)[C@@H]4C[C@H]32)C1=O.

What is the InChIKey of 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The InChIKey is SHFDIKJZRNOWAN-ARUUIFEZSA-N. The full InChI is InChI=1S/C43H39NO8/c45-29-15-18-35-26(21-29)20-27(24-52-35)39-30-16-17-31-38(42(51)44(41(31)50)19-9-3-8-14-37(47)48)33(30)22-34-40(49)32(25-10-4-1-5-11-25)23-36(46)43(34,39)28-12-6-2-7-13-28/h1-2,4-7,10-13,15-16,18,21,23-24,31,33-34,38-39,45H,3,8-9,14,17,19-20,22H2,(H,47,48)/t31-,33+,34-,38-,39-,43-/m0/s1.

What are the key properties of 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 697.78 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6661780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).