(2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one

C40H45NO7 — CID 162792105

IUPAC(2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCOc1cc(C[C@H](Cc2ccc3ccccc3c2CCCO)C(=O)C[C@@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C40H45NO7/c1-47-39-21-26(9-13-35(39)43)18-31(20-28-15-16-41-25-28)37(45)24-38(46)32(19-27-10-14-36(44)40(22-27)48-2)23-30-12-11-29-6-3-4-7-33(29)34(30)8-5-17-42/h3-4,6-7,9-16,21-22,25,31-32,37,41-45H,5,8,17-20,23-24H2,1-2H3/t31-,32-,37-/m1/s1
InChIKeyDTKAPYGZPCLLBL-YOOJKBLWSA-N
MW651.80 g/mol
LogP6.34
Rot. Bonds17

About (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one

(2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162792105) has the molecular formula C40H45NO7 and a molecular weight of 651.80 g/mol. Its IUPAC name is (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162792105
Molecular FormulaC40H45NO7
Molecular Weight651.80 g/mol
Exact Mass651.32
IUPAC Name(2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCOc1cc(C[C@H](Cc2ccc3ccccc3c2CCCO)C(=O)C[C@@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C40H45NO7/c1-47-39-21-26(9-13-35(39)43)18-31(20-28-15-16-41-25-28)37(45)24-38(46)32(19-27-10-14-36(44)40(22-27)48-2)23-30-12-11-29-6-3-4-7-33(29)34(30)8-5-17-42/h3-4,6-7,9-16,21-22,25,31-32,37,41-45H,5,8,17-20,23-24H2,1-2H3/t31-,32-,37-/m1/s1
InChIKeyDTKAPYGZPCLLBL-YOOJKBLWSA-N
XLogP6.34
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162792105) is (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one is COc1cc(C[C@H](Cc2ccc3ccccc3c2CCCO)C(=O)C[C@@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is DTKAPYGZPCLLBL-YOOJKBLWSA-N. The full InChI is InChI=1S/C40H45NO7/c1-47-39-21-26(9-13-35(39)43)18-31(20-28-15-16-41-25-28)37(45)24-38(46)32(19-27-10-14-36(44)40(22-27)48-2)23-30-12-11-29-6-3-4-7-33(29)34(30)8-5-17-42/h3-4,6-7,9-16,21-22,25,31-32,37,41-45H,5,8,17-20,23-24H2,1-2H3/t31-,32-,37-/m1/s1.
What are the key properties of (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
(2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 651.80 g/mol, XLogP of 6.34, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[1-(3-hydroxypropyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162792105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).