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

C48H50NO7- — CID 162791575

IUPAC1-(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
SMILESCOc1c(O)ccc(CC(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCCC3)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12
InChIInChI=1S/C48H50NO7/c1-55-48-42(28-35-11-7-10-33-9-5-6-16-40(33)35)36(18-20-44(48)52)26-37(23-32-21-22-49-30-32)45(53)29-46(54)41(34-12-8-13-38(50)27-34)24-31-17-19-43(51)47(25-31)56-39-14-3-2-4-15-39/h5-13,16-22,25,27,30,37,39,41,45,50-53H,2-4,14-15,23-24,26,28-29H2,1H3/q-1
InChIKeyZUNBRRPAYILMHG-UHFFFAOYSA-N
MW752.93 g/mol
LogP8.97
Rot. Bonds16

About 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

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 (PubChem CID 162791575) has the molecular formula C48H50NO7- and a molecular weight of 752.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162791575
Molecular FormulaC48H50NO7-
Molecular Weight752.93 g/mol
Exact Mass752.36
IUPAC Name1-(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
SMILESCOc1c(O)ccc(CC(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCCC3)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12
InChIInChI=1S/C48H50NO7/c1-55-48-42(28-35-11-7-10-33-9-5-6-16-40(33)35)36(18-20-44(48)52)26-37(23-32-21-22-49-30-32)45(53)29-46(54)41(34-12-8-13-38(50)27-34)24-31-17-19-43(51)47(25-31)56-39-14-3-2-4-15-39/h5-13,16-22,25,27,30,37,39,41,45,50-53H,2-4,14-15,23-24,26,28-29H2,1H3/q-1
InChIKeyZUNBRRPAYILMHG-UHFFFAOYSA-N
XLogP8.97
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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
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]-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]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162797609
(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
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
6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 162791363
(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-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162797751
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O)ccc(CC(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC3CCCCC3)c2)c2cccc(O)c2)c1Cc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is ZUNBRRPAYILMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50NO7/c1-55-48-42(28-35-11-7-10-33-9-5-6-16-40(33)35)36(18-20-44(48)52)26-37(23-32-21-22-49-30-32)45(53)29-46(54)41(34-12-8-13-38(50)27-34)24-31-17-19-43(51)47(25-31)56-39-14-3-2-4-15-39/h5-13,16-22,25,27,30,37,39,41,45,50-53H,2-4,14-15,23-24,26,28-29H2,1H3/q-1.
What are the key properties of 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?
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 has a molecular weight of 752.93 g/mol, XLogP of 8.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162791575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).