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

C47H49NO7 — CID 162912435

IUPAC1-(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
SMILESCOc1c(O)ccc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCC3)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12
InChIInChI=1S/C47H49NO7/c1-54-47-41(27-34-10-6-9-32-8-2-5-15-39(32)34)35(17-19-43(47)51)25-36(22-31-20-21-48-29-31)44(52)28-45(53)40(33-11-7-12-37(49)26-33)23-30-16-18-42(50)46(24-30)55-38-13-3-4-14-38/h2,5-12,15-21,24,26,29,36,38,40,44,48-52H,3-4,13-14,22-23,25,27-28H2,1H3
InChIKeyYRTKRCNCQMZSIF-UHFFFAOYSA-N
MW739.91 g/mol
LogP8.95
Rot. Bonds16

About 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

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 (PubChem CID 162912435) has the molecular formula C47H49NO7 and a molecular weight of 739.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162912435
Molecular FormulaC47H49NO7
Molecular Weight739.91 g/mol
Exact Mass739.35
IUPAC Name1-(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
SMILESCOc1c(O)ccc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCC3)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12
InChIInChI=1S/C47H49NO7/c1-54-47-41(27-34-10-6-9-32-8-2-5-15-39(32)34)35(17-19-43(47)51)25-36(22-31-20-21-48-29-31)44(52)28-45(53)40(33-11-7-12-37(49)26-33)23-30-16-18-42(50)46(24-30)55-38-13-3-4-14-38/h2,5-12,15-21,24,26,29,36,38,40,44,48-52H,3-4,13-14,22-23,25,27-28H2,1H3
InChIKeyYRTKRCNCQMZSIF-UHFFFAOYSA-N
XLogP8.95
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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
(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
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
(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-2-[[8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-3-methoxyphenyl]methyl]-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162805846
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
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O)ccc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCC3)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is YRTKRCNCQMZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49NO7/c1-54-47-41(27-34-10-6-9-32-8-2-5-15-39(32)34)35(17-19-43(47)51)25-36(22-31-20-21-48-29-31)44(52)28-45(53)40(33-11-7-12-37(49)26-33)23-30-16-18-42(50)46(24-30)55-38-13-3-4-14-38/h2,5-12,15-21,24,26,29,36,38,40,44,48-52H,3-4,13-14,22-23,25,27-28H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 739.91 g/mol, XLogP of 8.95, 16 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)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162912435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).