5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol

C49H55NO10 — CID 162838870

About 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol

5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol (PubChem CID 162838870) has the molecular formula C49H55NO10 and a molecular weight of 817.98 g/mol. Its IUPAC name is 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol.

Molecular Properties

• Compound Name: 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol
• PubChem CID: 162838870
• Molecular Formula: C49H55NO10
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.38
• IUPAC Name: 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol
• SMILES: CNCC1CCOc2c1c1c(c3ccc(O)cc23)OC(CCCOC)C(C2COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3C2O)C1O
• InChI: InChI=1S/C49H55NO10/c1-50-25-28-16-18-57-48-38-23-33(53)13-15-37(38)49-44(42(28)48)46(55)43(41(60-49)11-6-17-56-2)40-26-58-47-30(22-35(24-39(47)45(40)54)59-34-9-3-4-10-34)19-29-21-32(52)12-14-36(29)27-7-5-8-31(51)20-27/h5,7-8,12-15,20-24,28,34,40-41,43,45-46,50-55H,3-4,6,9-11,16-19,25-26H2,1-2H3
• InChIKey: NAKQQHLWYFHXOO-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 159.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	8.20
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 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

The IUPAC name of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol (CID 162838870) is 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol.

What is the SMILES notation for 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

The canonical SMILES for 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol is CNCC1CCOc2c1c1c(c3ccc(O)cc23)OC(CCCOC)C(C2COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC4CCCC4)cc3C2O)C1O.

What is the InChIKey of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

The InChIKey is NAKQQHLWYFHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55NO10/c1-50-25-28-16-18-57-48-38-23-33(53)13-15-37(38)49-44(42(28)48)46(55)43(41(60-49)11-6-17-56-2)40-26-58-47-30(22-35(24-39(47)45(40)54)59-34-9-3-4-10-34)19-29-21-32(52)12-14-36(29)27-7-5-8-31(51)20-27/h5,7-8,12-15,20-24,28,34,40-41,43,45-46,50-55H,3-4,6,9-11,16-19,25-26H2,1-2H3.

What are the key properties of 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol has a molecular weight of 817.98 g/mol, XLogP of 8.20, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-9-(methylaminomethyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol is sourced from PubChem (CID 162838870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).