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

C49H53NO7 — CID 162986960

IUPAC1-(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
SMILESCCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCC3)c2)c2cccc(O)c2)ccc(O)c1OC
InChIInChI=1S/C49H53NO7/c1-3-33-16-17-34-9-4-7-14-40(34)41(33)28-43-36(18-20-45(53)49(43)56-2)26-37(23-32-21-22-50-30-32)46(54)29-47(55)42(35-10-8-11-38(51)27-35)24-31-15-19-44(52)48(25-31)57-39-12-5-6-13-39/h4,7-11,14-22,25,27,30,37,39,42,46,50-54H,3,5-6,12-13,23-24,26,28-29H2,1-2H3
InChIKeyXDNKPVOJDPDBLS-UHFFFAOYSA-N
MW767.96 g/mol
LogP9.52
Rot. Bonds17

About 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

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 (PubChem CID 162986960) has the molecular formula C49H53NO7 and a molecular weight of 767.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162986960
Molecular FormulaC49H53NO7
Molecular Weight767.96 g/mol
Exact Mass767.38
IUPAC Name1-(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
SMILESCCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCC3)c2)c2cccc(O)c2)ccc(O)c1OC
InChIInChI=1S/C49H53NO7/c1-3-33-16-17-34-9-4-7-14-40(34)41(33)28-43-36(18-20-45(53)49(43)56-2)26-37(23-32-21-22-50-30-32)46(54)29-47(55)42(35-10-8-11-38(51)27-35)24-31-15-19-44(52)48(25-31)57-39-12-5-6-13-39/h4,7-11,14-22,25,27,30,37,39,42,46,50-54H,3,5-6,12-13,23-24,26,28-29H2,1-2H3
InChIKeyXDNKPVOJDPDBLS-UHFFFAOYSA-N
XLogP9.52
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 59.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[[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-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
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
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
(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985139
2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985137
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
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
(2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one
CID 163038006
(2R,5R,6R)-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 162879433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCC3)c2)c2cccc(O)c2)ccc(O)c1OC.
What is the InChIKey of 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?
The InChIKey is XDNKPVOJDPDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53NO7/c1-3-33-16-17-34-9-4-7-14-40(34)41(33)28-43-36(18-20-45(53)49(43)56-2)26-37(23-32-21-22-50-30-32)46(54)29-47(55)42(35-10-8-11-38(51)27-35)24-31-15-19-44(52)48(25-31)57-39-12-5-6-13-39/h4,7-11,14-22,25,27,30,37,39,42,46,50-54H,3,5-6,12-13,23-24,26,28-29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 767.96 g/mol, XLogP of 9.52, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162986960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).