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

C40H46O14 — CID 14033810

IUPAC5-[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
SMILESCOc1cc(CC2(O)COC(c3cc(OC)c(O)c(-c4cc(C5OCC(O)(Cc6ccc(O)c(OC)c6)C5CO)cc(OC)c4O)c3)C2CO)ccc1O
InChIInChI=1S/C40H46O14/c1-49-31-9-21(5-7-29(31)43)15-39(47)19-53-37(27(39)17-41)23-11-25(35(45)33(13-23)51-3)26-12-24(14-34(52-4)36(26)46)38-28(18-42)40(48,20-54-38)16-22-6-8-30(44)32(10-22)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3
InChIKeyJTVJZJDQKYSORU-UHFFFAOYSA-N
MW750.79 g/mol
LogP3.52
Rot. Bonds13

About 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

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 (PubChem CID 14033810) has the molecular formula C40H46O14 and a molecular weight of 750.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID14033810
Molecular FormulaC40H46O14
Molecular Weight750.79 g/mol
Exact Mass750.29
IUPAC Name5-[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
SMILESCOc1cc(CC2(O)COC(c3cc(OC)c(O)c(-c4cc(C5OCC(O)(Cc6ccc(O)c(OC)c6)C5CO)cc(OC)c4O)c3)C2CO)ccc1O
InChIInChI=1S/C40H46O14/c1-49-31-9-21(5-7-29(31)43)15-39(47)19-53-37(27(39)17-41)23-11-25(35(45)33(13-23)51-3)26-12-24(14-34(52-4)36(26)46)38-28(18-42)40(48,20-54-38)16-22-6-8-30(44)32(10-22)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3
InChIKeyJTVJZJDQKYSORU-UHFFFAOYSA-N
XLogP3.52
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.79
LogP ≤ 53.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
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
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
4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
CID 146950417
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
(3S,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
CID 162989813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CC2(O)COC(c3cc(OC)c(O)c(-c4cc(C5OCC(O)(Cc6ccc(O)c(OC)c6)C5CO)cc(OC)c4O)c3)C2CO)ccc1O.
What is the InChIKey of 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?
The InChIKey is JTVJZJDQKYSORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O14/c1-49-31-9-21(5-7-29(31)43)15-39(47)19-53-37(27(39)17-41)23-11-25(35(45)33(13-23)51-3)26-12-24(14-34(52-4)36(26)46)38-28(18-42)40(48,20-54-38)16-22-6-8-30(44)32(10-22)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 750.79 g/mol, XLogP of 3.52, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14033810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).