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

C46H49NO8 — CID 162791370

IUPAC(2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC
InChIInChI=1S/C46H49NO8/c1-4-31-13-14-32-8-5-6-11-37(32)38(31)24-39-33(15-17-41(51)45(39)55-3)22-34(20-30-18-19-47-27-30)42(52)25-44(53)46(28-48,35-9-7-10-36(49)23-35)26-29-12-16-40(50)43(21-29)54-2/h5-19,21,23,27,34,42,47-52H,4,20,22,24-26,28H2,1-3H3/t34-,42+,46-/m0/s1
InChIKeyRKRGBEFMQLOCFA-FNIGUECHSA-N
MW743.90 g/mol
LogP7.35
Rot. Bonds17

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

(2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162791370) has the molecular formula C46H49NO8 and a molecular weight of 743.90 g/mol. Its IUPAC name is (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162791370
Molecular FormulaC46H49NO8
Molecular Weight743.90 g/mol
Exact Mass743.35
IUPAC Name(2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC
InChIInChI=1S/C46H49NO8/c1-4-31-13-14-32-8-5-6-11-37(32)38(31)24-39-33(15-17-41(51)45(39)55-3)22-34(20-30-18-19-47-27-30)42(52)25-44(53)46(28-48,35-9-7-10-36(49)23-35)26-29-12-16-40(50)43(21-29)54-2/h5-19,21,23,27,34,42,47-52H,4,20,22,24-26,28H2,1-3H3/t34-,42+,46-/m0/s1
InChIKeyRKRGBEFMQLOCFA-FNIGUECHSA-N
XLogP7.35
TPSA152.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-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-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162791370) is (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@](CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC.
What is the InChIKey of (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is RKRGBEFMQLOCFA-FNIGUECHSA-N. The full InChI is InChI=1S/C46H49NO8/c1-4-31-13-14-32-8-5-6-11-37(32)38(31)24-39-33(15-17-41(51)45(39)55-3)22-34(20-30-18-19-47-27-30)42(52)25-44(53)46(28-48,35-9-7-10-36(49)23-35)26-29-12-16-40(50)43(21-29)54-2/h5-19,21,23,27,34,42,47-52H,4,20,22,24-26,28H2,1-3H3/t34-,42+,46-/m0/s1.
What are the key properties of (2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
(2R,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 743.90 g/mol, XLogP of 7.35, 17 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-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162791370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).