6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one

C41H44NO6- — CID 163085327

IUPAC6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCOc1cc(CC(Cc2ccc3ccccc3c2)C(=O)CC(O)C(Cc2cc[n-]c2)Cc2ccc(O)c(OC3CCCC3)c2)ccc1O
InChIInChI=1S/C41H44NO6/c1-47-40-23-28(11-14-36(40)43)20-33(19-27-10-13-31-6-2-3-7-32(31)18-27)38(45)25-39(46)34(22-30-16-17-42-26-30)21-29-12-15-37(44)41(24-29)48-35-8-4-5-9-35/h2-3,6-7,10-18,23-24,26,33-35,39,43-44,46H,4-5,8-9,19-22,25H2,1H3/q-1
InChIKeyVKIBANCMRGMJAN-UHFFFAOYSA-N
MW646.80 g/mol
LogP7.36
Rot. Bonds15

About 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one

6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 163085327) has the molecular formula C41H44NO6- and a molecular weight of 646.80 g/mol. Its IUPAC name is 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

Compound Name6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
PubChem CID163085327
Molecular FormulaC41H44NO6-
Molecular Weight646.80 g/mol
Exact Mass646.32
IUPAC Name6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCOc1cc(CC(Cc2ccc3ccccc3c2)C(=O)CC(O)C(Cc2cc[n-]c2)Cc2ccc(O)c(OC3CCCC3)c2)ccc1O
InChIInChI=1S/C41H44NO6/c1-47-40-23-28(11-14-36(40)43)20-33(19-27-10-13-31-6-2-3-7-32(31)18-27)38(45)25-39(46)34(22-30-16-17-42-26-30)21-29-12-15-37(44)41(24-29)48-35-8-4-5-9-35/h2-3,6-7,10-18,23-24,26,33-35,39,43-44,46H,4-5,8-9,19-22,25H2,1H3/q-1
InChIKeyVKIBANCMRGMJAN-UHFFFAOYSA-N
XLogP7.36
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 163006488
1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 162791575
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
(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
(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
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
(2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 162791403
(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162794967
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
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
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
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

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one?
The IUPAC name of 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one (CID 163085327) is 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one.
What is the SMILES notation for 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one?
The canonical SMILES for 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one is COc1cc(CC(Cc2ccc3ccccc3c2)C(=O)CC(O)C(Cc2cc[n-]c2)Cc2ccc(O)c(OC3CCCC3)c2)ccc1O.
What is the InChIKey of 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one?
The InChIKey is VKIBANCMRGMJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44NO6/c1-47-40-23-28(11-14-36(40)43)20-33(19-27-10-13-31-6-2-3-7-32(31)18-27)38(45)25-39(46)34(22-30-16-17-42-26-30)21-29-12-15-37(44)41(24-29)48-35-8-4-5-9-35/h2-3,6-7,10-18,23-24,26,33-35,39,43-44,46H,4-5,8-9,19-22,25H2,1H3/q-1.
What are the key properties of 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one?
6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 646.80 g/mol, XLogP of 7.36, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 163085327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).