(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H39Cl2N3O8 — CID 6655077

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655077) has the molecular formula C43H39Cl2N3O8 and a molecular weight of 796.70 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655077
• Molecular Formula: C43H39Cl2N3O8
• Molecular Weight: 796.70 g/mol
• Exact Mass: 795.21
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)ccc1O
• InChI: InChI=1S/C43H39Cl2N3O8/c1-3-56-36-20-24(6-17-35(36)50)38-29-14-15-30-37(41(53)47(39(30)51)19-18-23-4-10-27(49)11-5-23)31(29)22-32-40(52)48(46-34-16-9-26(44)21-33(34)45)42(54)43(32,38)25-7-12-28(55-2)13-8-25/h4-14,16-17,20-21,30-32,37-38,46,49-50H,3,15,18-19,22H2,1-2H3/t30-,31+,32-,37-,38-,43+/m0/s1
• InChIKey: PHJAVZWQYNROOI-NPNNDLTJSA-N
• XLogP: 7.04
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655077) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)ccc1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is PHJAVZWQYNROOI-NPNNDLTJSA-N. The full InChI is InChI=1S/C43H39Cl2N3O8/c1-3-56-36-20-24(6-17-35(36)50)38-29-14-15-30-37(41(53)47(39(30)51)19-18-23-4-10-27(49)11-5-23)31(29)22-32-40(52)48(46-34-16-9-26(44)21-33(34)45)42(54)43(32,38)25-7-12-28(55-2)13-8-25/h4-14,16-17,20-21,30-32,37-38,46,49-50H,3,15,18-19,22H2,1-2H3/t30-,31+,32-,37-,38-,43+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 796.70 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6655077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).