3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol

C45H56N2O9 — CID 162833600

About 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol

3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162833600) has the molecular formula C45H56N2O9 and a molecular weight of 768.95 g/mol. Its IUPAC name is 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

• Compound Name: 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
• PubChem CID: 162833600
• Molecular Formula: C45H56N2O9
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.40
• IUPAC Name: 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
• SMILES: CNCCNCc1cc2c(cc1OC)C(O)C(C1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3C1O)C(CCCOC)O2
• InChI: InChI=1S/C45H56N2O9/c1-46-15-16-47-25-30-22-41-36(24-40(30)53-3)44(51)42(39(56-41)12-7-17-52-2)38-26-54-45-29(21-34(23-37(45)43(38)50)55-33-10-4-5-11-33)18-28-20-32(49)13-14-35(28)27-8-6-9-31(48)19-27/h6,8-9,13-14,19-24,33,38-39,42-44,46-51H,4-5,7,10-12,15-18,25-26H2,1-3H3
• InChIKey: CJEAKPIDJRKCQO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 151.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?

The IUPAC name of 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol (CID 162833600) is 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol.

What is the SMILES notation for 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?

The canonical SMILES for 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol is CNCCNCc1cc2c(cc1OC)C(O)C(C1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3C1O)C(CCCOC)O2.

What is the InChIKey of 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?

The InChIKey is CJEAKPIDJRKCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2O9/c1-46-15-16-47-25-30-22-41-36(24-40(30)53-3)44(51)42(39(56-41)12-7-17-52-2)38-26-54-45-29(21-34(23-37(45)43(38)50)55-33-10-4-5-11-33)18-28-20-32(49)13-14-35(28)27-8-6-9-31(48)19-27/h6,8-9,13-14,19-24,33,38-39,42-44,46-51H,4-5,7,10-12,15-18,25-26H2,1-3H3.

What are the key properties of 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?

3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 768.95 g/mol, XLogP of 6.57, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-[[2-(methylamino)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).