3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol

C49H57NO10 — CID 163058252

About 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol

3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol (PubChem CID 163058252) has the molecular formula C49H57NO10 and a molecular weight of 819.99 g/mol. Its IUPAC name is 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol.

Molecular Properties

• Compound Name: 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol
• PubChem CID: 163058252
• Molecular Formula: C49H57NO10
• Molecular Weight: 819.99 g/mol
• Exact Mass: 819.40
• IUPAC Name: 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol
• SMILES: CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OCC(C2C(CCCOC)Oc4c(cc(OC)c5cc(O)ccc45)C2OCNC)C3O)cc1O
• InChI: InChI=1S/C49H57NO10/c1-5-28-21-37(29-10-8-11-32(51)19-29)30(22-42(28)53)18-31-20-35(59-34-12-6-7-13-34)24-39-46(54)41(26-57-47(31)39)45-43(14-9-17-55-3)60-48-36-16-15-33(52)23-38(36)44(56-4)25-40(48)49(45)58-27-50-2/h8,10-11,15-16,19-25,34,41,43,45-46,49-54H,5-7,9,12-14,17-18,26-27H2,1-4H3
• InChIKey: IZCAVASQIMUXCO-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 148.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.99
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol (CID 163058252) is 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol.

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

The canonical SMILES for 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol is CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OCC(C2C(CCCOC)Oc4c(cc(OC)c5cc(O)ccc45)C2OCNC)C3O)cc1O.

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

The InChIKey is IZCAVASQIMUXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57NO10/c1-5-28-21-37(29-10-8-11-32(51)19-29)30(22-42(28)53)18-31-20-35(59-34-12-6-7-13-34)24-39-46(54)41(26-57-47(31)39)45-43(14-9-17-55-3)60-48-36-16-15-33(52)23-38(36)44(56-4)25-40(48)49(45)58-27-50-2/h8,10-11,15-16,19-25,34,41,43,45-46,49-54H,5-7,9,12-14,17-18,26-27H2,1-4H3.

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

3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol has a molecular weight of 819.99 g/mol, XLogP of 8.89, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol is sourced from PubChem (CID 163058252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).