2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol

C57H62N2O4 — CID 153090219

IUPAC2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
SMILESCc1cc(-c2ncccc2O[C@H](C)C[C@@H](C)Oc2cccnc2-c2cc(C)cc(-c3c4c(cc5c3CCCC5)CCCC4)c2O)c(O)c(-c2c3c(cc4c2CCCC4)CCCC3)c1
InChIInChI=1S/C57H62N2O4/c1-34-27-46(52-42-19-9-5-15-38(42)32-39-16-6-10-20-43(39)52)56(60)48(29-34)54-50(23-13-25-58-54)62-36(3)31-37(4)63-51-24-14-26-59-55(51)49-30-35(2)28-47(57(49)61)53-44-21-11-7-17-40(44)33-41-18-8-12-22-45(41)53/h13-14,23-30,32-33,36-37,60-61H,5-12,15-22,31H2,1-4H3/t36-,37-/m1/s1
InChIKeyVPAFTPDJZVIBHJ-FZNHDDJXSA-N
MW839.13 g/mol
LogP13.31
Rot. Bonds10

About 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol

2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol (PubChem CID 153090219) has the molecular formula C57H62N2O4 and a molecular weight of 839.13 g/mol. Its IUPAC name is 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol.

Molecular Properties

Compound Name2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
PubChem CID153090219
Molecular FormulaC57H62N2O4
Molecular Weight839.13 g/mol
Exact Mass838.47
IUPAC Name2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
SMILESCc1cc(-c2ncccc2O[C@H](C)C[C@@H](C)Oc2cccnc2-c2cc(C)cc(-c3c4c(cc5c3CCCC5)CCCC4)c2O)c(O)c(-c2c3c(cc4c2CCCC4)CCCC3)c1
InChIInChI=1S/C57H62N2O4/c1-34-27-46(52-42-19-9-5-15-38(42)32-39-16-6-10-20-43(39)52)56(60)48(29-34)54-50(23-13-25-58-54)62-36(3)31-37(4)63-51-24-14-26-59-55(51)49-30-35(2)28-47(57(49)61)53-44-21-11-7-17-40(44)33-41-18-8-12-22-45(41)53/h13-14,23-30,32-33,36-37,60-61H,5-12,15-22,31H2,1-4H3/t36-,37-/m1/s1
InChIKeyVPAFTPDJZVIBHJ-FZNHDDJXSA-N
XLogP13.31
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.13
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
The IUPAC name of 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol (CID 153090219) is 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol.
What is the SMILES notation for 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
The canonical SMILES for 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol is Cc1cc(-c2ncccc2O[C@H](C)C[C@@H](C)Oc2cccnc2-c2cc(C)cc(-c3c4c(cc5c3CCCC5)CCCC4)c2O)c(O)c(-c2c3c(cc4c2CCCC4)CCCC3)c1.
What is the InChIKey of 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
The InChIKey is VPAFTPDJZVIBHJ-FZNHDDJXSA-N. The full InChI is InChI=1S/C57H62N2O4/c1-34-27-46(52-42-19-9-5-15-38(42)32-39-16-6-10-20-43(39)52)56(60)48(29-34)54-50(23-13-25-58-54)62-36(3)31-37(4)63-51-24-14-26-59-55(51)49-30-35(2)28-47(57(49)61)53-44-21-11-7-17-40(44)33-41-18-8-12-22-45(41)53/h13-14,23-30,32-33,36-37,60-61H,5-12,15-22,31H2,1-4H3/t36-,37-/m1/s1.
What are the key properties of 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol?
2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol has a molecular weight of 839.13 g/mol, XLogP of 13.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol is sourced from PubChem (CID 153090219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).