7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C54H72N2O15 — CID 176877975

About 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 176877975) has the molecular formula C54H72N2O15 and a molecular weight of 989.17 g/mol. Its IUPAC name is 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 176877975
• Molecular Formula: C54H72N2O15
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.49
• IUPAC Name: 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
• SMILES: CCC12C=CC(O1)C1C(=O)N(CC(C)(C)CC(C)CCN3C(=O)C4C5C=CC(COCC(O)COc6ccc(C(C)(C)c7ccc(OCC(O)COCOCC(O)COC)cc7)cc6)(O5)C4C3=O)C(=O)C12
• InChI: InChI=1S/C54H72N2O15/c1-8-53-20-17-41(70-53)43-45(53)50(63)56(48(43)61)30-51(3,4)23-33(2)19-22-55-47(60)44-42-18-21-54(71-42,46(44)49(55)62)31-65-25-37(58)28-68-39-13-9-34(10-14-39)52(5,6)35-11-15-40(16-12-35)69-29-38(59)27-67-32-66-26-36(57)24-64-7/h9-18,20-21,33,36-38,41-46,57-59H,8,19,22-32H2,1-7H3
• InChIKey: DHYFWQIKGRKELH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 209.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 176877975) is 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CCC12C=CC(O1)C1C(=O)N(CC(C)(C)CC(C)CCN3C(=O)C4C5C=CC(COCC(O)COc6ccc(C(C)(C)c7ccc(OCC(O)COCOCC(O)COC)cc7)cc6)(O5)C4C3=O)C(=O)C12.

What is the InChIKey of 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

The InChIKey is DHYFWQIKGRKELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N2O15/c1-8-53-20-17-41(70-53)43-45(53)50(63)56(48(43)61)30-51(3,4)23-33(2)19-22-55-47(60)44-42-18-21-54(71-42,46(44)49(55)62)31-65-25-37(58)28-68-39-13-9-34(10-14-39)52(5,6)35-11-15-40(16-12-35)69-29-38(59)27-67-32-66-26-36(57)24-64-7/h9-18,20-21,33,36-38,41-46,57-59H,8,19,22-32H2,1-7H3.

What are the key properties of 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 989.17 g/mol, XLogP of 3.98, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176877975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).