4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C51H46N2O8 — CID 54402987

IUPAC4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-n6c(O)c7c(c6O)C6(CC=C)C=CC7C6)cc5O)cc4)cc3)c(O)c2)c1O
InChIInChI=1S/C51H46N2O8/c1-5-21-50-23-19-29(27-50)41-43(50)47(58)52(45(41)56)33-11-17-39(37(54)25-33)60-35-13-7-31(8-14-35)49(3,4)32-9-15-36(16-10-32)61-40-18-12-34(26-38(40)55)53-46(57)42-30-20-24-51(28-30,22-6-2)44(42)48(53)59/h5-20,23-26,29-30,54-59H,1-2,21-22,27-28H2,3-4H3
InChIKeyVOTDBQIPTXRPRW-UHFFFAOYSA-N
MW814.94 g/mol
LogP11.15
Rot. Bonds12

About 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54402987) has the molecular formula C51H46N2O8 and a molecular weight of 814.94 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54402987
Molecular FormulaC51H46N2O8
Molecular Weight814.94 g/mol
Exact Mass814.33
IUPAC Name4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC=CCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-n6c(O)c7c(c6O)C6(CC=C)C=CC7C6)cc5O)cc4)cc3)c(O)c2)c1O
InChIInChI=1S/C51H46N2O8/c1-5-21-50-23-19-29(27-50)41-43(50)47(58)52(45(41)56)33-11-17-39(37(54)25-33)60-35-13-7-31(8-14-35)49(3,4)32-9-15-36(16-10-32)61-40-18-12-34(26-38(40)55)53-46(57)42-30-20-24-51(28-30,22-6-2)44(42)48(53)59/h5-20,23-26,29-30,54-59H,1-2,21-22,27-28H2,3-4H3
InChIKeyVOTDBQIPTXRPRW-UHFFFAOYSA-N
XLogP11.15
TPSA149.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 511.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54402987) is 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-n6c(O)c7c(c6O)C6(CC=C)C=CC7C6)cc5O)cc4)cc3)c(O)c2)c1O.
What is the InChIKey of 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is VOTDBQIPTXRPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N2O8/c1-5-21-50-23-19-29(27-50)41-43(50)47(58)52(45(41)56)33-11-17-39(37(54)25-33)60-35-13-7-31(8-14-35)49(3,4)32-9-15-36(16-10-32)61-40-18-12-34(26-38(40)55)53-46(57)42-30-20-24-51(28-30,22-6-2)44(42)48(53)59/h5-20,23-26,29-30,54-59H,1-2,21-22,27-28H2,3-4H3.
What are the key properties of 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 814.94 g/mol, XLogP of 11.15, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[4-[4-(3,5-dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-hydroxyphenoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxyphenyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54402987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).