2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol

C43H48N2O8 — CID 162827752

About 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol

2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol (PubChem CID 162827752) has the molecular formula C43H48N2O8 and a molecular weight of 720.86 g/mol. Its IUPAC name is 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol
• PubChem CID: 162827752
• Molecular Formula: C43H48N2O8
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.34
• IUPAC Name: 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol
• SMILES: COc1cc(C2Oc3cc(OC(CO)CO)c4c(c3CC2OCNC2CCCCC2)CC(Cc2ccc3[nH]ccc3c2)c2cc(O)ccc2-4)ccc1O
• InChI: InChI=1S/C43H48N2O8/c1-50-39-18-27(8-12-37(39)49)43-41(51-24-45-29-5-3-2-4-6-29)20-34-35-17-28(16-25-7-11-36-26(15-25)13-14-44-36)33-19-30(48)9-10-32(33)42(35)40(21-38(34)53-43)52-31(22-46)23-47/h7-15,18-19,21,28-29,31,41,43-49H,2-6,16-17,20,22-24H2,1H3
• InChIKey: RXXINPRQHRBRFC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 145.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol?

The IUPAC name of 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol (CID 162827752) is 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol.

What is the SMILES notation for 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol?

The canonical SMILES for 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol is COc1cc(C2Oc3cc(OC(CO)CO)c4c(c3CC2OCNC2CCCCC2)CC(Cc2ccc3[nH]ccc3c2)c2cc(O)ccc2-4)ccc1O.

What is the InChIKey of 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol?

The InChIKey is RXXINPRQHRBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O8/c1-50-39-18-27(8-12-37(39)49)43-41(51-24-45-29-5-3-2-4-6-29)20-34-35-17-28(16-25-7-11-36-26(15-25)13-14-44-36)33-19-30(48)9-10-32(33)42(35)40(21-38(34)53-43)52-31(22-46)23-47/h7-15,18-19,21,28-29,31,41,43-49H,2-6,16-17,20,22-24H2,1H3.

What are the key properties of 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol?

2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol has a molecular weight of 720.86 g/mol, XLogP of 6.81, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol is sourced from PubChem (CID 162827752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).