5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one

C40H46N2O7 — CID 162792129

IUPAC5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCOc1cc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OCNCC(C)O)c2)Cc2ccc3ccccc3c2)ccc1O
InChIInChI=1S/C40H46N2O7/c1-26(43)23-42-25-49-40-21-29(9-12-36(40)45)18-33(16-27-7-10-31-5-3-4-6-32(31)15-27)37(46)22-38(47)34(19-30-13-14-41-24-30)17-28-8-11-35(44)39(20-28)48-2/h3-15,20-21,24,26,33-34,38,41-45,47H,16-19,22-23,25H2,1-2H3
InChIKeyIYOCGOREAXNVCK-UHFFFAOYSA-N
MW666.82 g/mol
LogP5.72
Rot. Bonds18

About 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one

5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162792129) has the molecular formula C40H46N2O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162792129
Molecular FormulaC40H46N2O7
Molecular Weight666.82 g/mol
Exact Mass666.33
IUPAC Name5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCOc1cc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OCNCC(C)O)c2)Cc2ccc3ccccc3c2)ccc1O
InChIInChI=1S/C40H46N2O7/c1-26(43)23-42-25-49-40-21-29(9-12-36(40)45)18-33(16-27-7-10-31-5-3-4-6-32(31)15-27)37(46)22-38(47)34(19-30-13-14-41-24-30)17-28-8-11-35(44)39(20-28)48-2/h3-15,20-21,24,26,33-34,38,41-45,47H,16-19,22-23,25H2,1-2H3
InChIKeyIYOCGOREAXNVCK-UHFFFAOYSA-N
XLogP5.72
TPSA144.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162792129) is 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one is COc1cc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OCNCC(C)O)c2)Cc2ccc3ccccc3c2)ccc1O.
What is the InChIKey of 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is IYOCGOREAXNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O7/c1-26(43)23-42-25-49-40-21-29(9-12-36(40)45)18-33(16-27-7-10-31-5-3-4-6-32(31)15-27)37(46)22-38(47)34(19-30-13-14-41-24-30)17-28-8-11-35(44)39(20-28)48-2/h3-15,20-21,24,26,33-34,38,41-45,47H,16-19,22-23,25H2,1-2H3.
What are the key properties of 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 666.82 g/mol, XLogP of 5.72, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethyl)-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162792129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).