(2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one

C47H51NO8 — CID 162791378

IUPAC(2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCc1ccc2cccc(CCO)c2c1Cc1c(CC(Cc2cc[nH]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC
InChIInChI=1S/C47H51NO8/c1-4-31-12-13-32-7-5-8-33(18-20-49)46(32)39(31)26-40-35(14-16-42(52)47(40)56-3)24-36(21-30-17-19-48-28-30)43(53)27-44(54)38(34-9-6-10-37(50)25-34)22-29-11-15-41(51)45(23-29)55-2/h5-17,19,23,25,28,36,38,43,48-53H,4,18,20-22,24,26-27H2,1-3H3/t36?,38-,43-/m1/s1
InChIKeyPQGCNZWFUGPTBD-GGPJYOGKSA-N
MW757.92 g/mol
LogP7.74
Rot. Bonds18

About (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one

(2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162791378) has the molecular formula C47H51NO8 and a molecular weight of 757.92 g/mol. Its IUPAC name is (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162791378
Molecular FormulaC47H51NO8
Molecular Weight757.92 g/mol
Exact Mass757.36
IUPAC Name(2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCc1ccc2cccc(CCO)c2c1Cc1c(CC(Cc2cc[nH]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC
InChIInChI=1S/C47H51NO8/c1-4-31-12-13-32-7-5-8-33(18-20-49)46(32)39(31)26-40-35(14-16-42(52)47(40)56-3)24-36(21-30-17-19-48-28-30)43(53)27-44(54)38(34-9-6-10-37(50)25-34)22-29-11-15-41(51)45(23-29)55-2/h5-17,19,23,25,28,36,38,43,48-53H,4,18,20-22,24,26-27H2,1-3H3/t36?,38-,43-/m1/s1
InChIKeyPQGCNZWFUGPTBD-GGPJYOGKSA-N
XLogP7.74
TPSA152.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-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)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162791378) is (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is CCc1ccc2cccc(CCO)c2c1Cc1c(CC(Cc2cc[nH]c2)[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC.
What is the InChIKey of (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is PQGCNZWFUGPTBD-GGPJYOGKSA-N. The full InChI is InChI=1S/C47H51NO8/c1-4-31-12-13-32-7-5-8-33(18-20-49)46(32)39(31)26-40-35(14-16-42(52)47(40)56-3)24-36(21-30-17-19-48-28-30)43(53)27-44(54)38(34-9-6-10-37(50)25-34)22-29-11-15-41(51)45(23-29)55-2/h5-17,19,23,25,28,36,38,43,48-53H,4,18,20-22,24,26-27H2,1-3H3/t36?,38-,43-/m1/s1.
What are the key properties of (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
(2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 757.92 g/mol, XLogP of 7.74, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162791378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).