3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol

C41H48O13 — CID 163037969

IUPAC3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
SMILESCOc1cc(C2CCC(O)(Cc3cc(OC)c(O)c(-c4cc(CC5(O)COC(c6ccc(O)c(OC)c6)C5CO)cc(OC)c4O)c3)C2CO)ccc1O
InChIInChI=1S/C41H48O13/c1-50-33-15-24(5-7-31(33)44)26-9-10-40(48,29(26)19-42)17-22-11-27(37(46)35(13-22)52-3)28-12-23(14-36(53-4)38(28)47)18-41(49)21-54-39(30(41)20-43)25-6-8-32(45)34(16-25)51-2/h5-8,11-16,26,29-30,39,42-49H,9-10,17-21H2,1-4H3
InChIKeyVZAQHFCAVVELOE-UHFFFAOYSA-N
MW748.82 g/mol
LogP4.32
Rot. Bonds13

About 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol

3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol (PubChem CID 163037969) has the molecular formula C41H48O13 and a molecular weight of 748.82 g/mol. Its IUPAC name is 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
PubChem CID163037969
Molecular FormulaC41H48O13
Molecular Weight748.82 g/mol
Exact Mass748.31
IUPAC Name3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
SMILESCOc1cc(C2CCC(O)(Cc3cc(OC)c(O)c(-c4cc(CC5(O)COC(c6ccc(O)c(OC)c6)C5CO)cc(OC)c4O)c3)C2CO)ccc1O
InChIInChI=1S/C41H48O13/c1-50-33-15-24(5-7-31(33)44)26-9-10-40(48,29(26)19-42)17-22-11-27(37(46)35(13-22)52-3)28-12-23(14-36(53-4)38(28)47)18-41(49)21-54-39(30(41)20-43)25-6-8-32(45)34(16-25)51-2/h5-8,11-16,26,29-30,39,42-49H,9-10,17-21H2,1-4H3
InChIKeyVZAQHFCAVVELOE-UHFFFAOYSA-N
XLogP4.32
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 54.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol 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

5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 14033810
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
CID 146950417
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 592106
4-[(2R,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
CID 162852737
(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162911381
[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 102004562
[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
CID 162954810
2-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-6-methoxy-4-propylphenol
CID 162462075
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162864214
4-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol (CID 163037969) is 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol is COc1cc(C2CCC(O)(Cc3cc(OC)c(O)c(-c4cc(CC5(O)COC(c6ccc(O)c(OC)c6)C5CO)cc(OC)c4O)c3)C2CO)ccc1O.
What is the InChIKey of 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VZAQHFCAVVELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O13/c1-50-33-15-24(5-7-31(33)44)26-9-10-40(48,29(26)19-42)17-22-11-27(37(46)35(13-22)52-3)28-12-23(14-36(53-4)38(28)47)18-41(49)21-54-39(30(41)20-43)25-6-8-32(45)34(16-25)51-2/h5-8,11-16,26,29-30,39,42-49H,9-10,17-21H2,1-4H3.
What are the key properties of 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol?
3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol has a molecular weight of 748.82 g/mol, XLogP of 4.32, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 163037969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).