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 162791368

IUPAC6-[[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(CC(Cc2cc[nH]c2)C(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
InChIKeyRKRGBEFMQLOCFA-UHFFFAOYSA-N
MW743.90 g/mol
LogP7.35
Rot. Bonds17

About 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

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 162791368) has the molecular formula C46H49NO8 and a molecular weight of 743.90 g/mol. Its IUPAC name is 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 Name6-[[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 CID162791368
Molecular FormulaC46H49NO8
Molecular Weight743.90 g/mol
Exact Mass743.35
IUPAC Name6-[[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(CC(Cc2cc[nH]c2)C(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
InChIKeyRKRGBEFMQLOCFA-UHFFFAOYSA-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 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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Related Compounds

6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1,5-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163039872
1-(3-cyclopentyloxy-4-hydroxyphenyl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162986960
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446
6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 162791394
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162797610
1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162912435
(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one
CID 162792093
(2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 163024753
6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162791386
(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162797439
(2R,5R,6S)-1,5-dihydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163079723
1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163064611

Frequently Asked Questions

What is the IUPAC name of 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 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 162791368) is 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 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 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(CC(Cc2cc[nH]c2)C(O)CC(=O)C(CO)(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)ccc(O)c1OC.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 162791368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).