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

C41H48N2O6 — CID 162791358

IUPAC(2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCCNCc1cccc2ccc(C[C@@H](Cc3ccc(O)c(OC)c3)C(=O)C[C@@H](O)[C@H](Cc3cc[nH]c3)Cc3ccc(O)c(OC)c3)cc12
InChIInChI=1S/C41H48N2O6/c1-4-15-42-26-32-7-5-6-31-11-8-27(21-35(31)32)17-33(18-28-9-12-36(44)40(22-28)48-2)38(46)24-39(47)34(20-30-14-16-43-25-30)19-29-10-13-37(45)41(23-29)49-3/h5-14,16,21-23,25,33-34,39,42-45,47H,4,15,17-20,24,26H2,1-3H3/t33-,34-,39+/m0/s1
InChIKeyDGKQFFDWBATQFY-XWCRKRNLSA-N
MW664.84 g/mol
LogP6.92
Rot. Bonds18

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

(2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162791358) has the molecular formula C41H48N2O6 and a molecular weight of 664.84 g/mol. Its IUPAC name is (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162791358
Molecular FormulaC41H48N2O6
Molecular Weight664.84 g/mol
Exact Mass664.35
IUPAC Name(2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCCNCc1cccc2ccc(C[C@@H](Cc3ccc(O)c(OC)c3)C(=O)C[C@@H](O)[C@H](Cc3cc[nH]c3)Cc3ccc(O)c(OC)c3)cc12
InChIInChI=1S/C41H48N2O6/c1-4-15-42-26-32-7-5-6-31-11-8-27(21-35(31)32)17-33(18-28-9-12-36(44)40(22-28)48-2)38(46)24-39(47)34(20-30-14-16-43-25-30)19-29-10-13-37(45)41(23-29)49-3/h5-14,16,21-23,25,33-34,39,42-45,47H,4,15,17-20,24,26H2,1-3H3/t33-,34-,39+/m0/s1
InChIKeyDGKQFFDWBATQFY-XWCRKRNLSA-N
XLogP6.92
TPSA124.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 56.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162791358) is (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one is CCCNCc1cccc2ccc(C[C@@H](Cc3ccc(O)c(OC)c3)C(=O)C[C@@H](O)[C@H](Cc3cc[nH]c3)Cc3ccc(O)c(OC)c3)cc12.
What is the InChIKey of (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is DGKQFFDWBATQFY-XWCRKRNLSA-N. The full InChI is InChI=1S/C41H48N2O6/c1-4-15-42-26-32-7-5-6-31-11-8-27(21-35(31)32)17-33(18-28-9-12-36(44)40(22-28)48-2)38(46)24-39(47)34(20-30-14-16-43-25-30)19-29-10-13-37(45)41(23-29)49-3/h5-14,16,21-23,25,33-34,39,42-45,47H,4,15,17-20,24,26H2,1-3H3/t33-,34-,39+/m0/s1.
What are the key properties of (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?
(2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 664.84 g/mol, XLogP of 6.92, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[[8-(propylaminomethyl)naphthalen-2-yl]methyl]-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162791358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).