1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

C42H46O21 — CID 71573659

IUPAC1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1cc(O)c(O)c(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O)c1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C42H46O21/c43-14-28-34(53)37(56)39(58)41(62-28)60-26-12-19(46)11-23(49)31(26)21(47)8-4-17-9-20(33(52)25(51)10-17)30-27(61-42-40(59)38(57)35(54)29(15-44)63-42)13-24(50)32(36(30)55)22(48)7-3-16-1-5-18(45)6-2-16/h1-2,5-6,9-13,28-29,34-35,37-46,49-59H,3-4,7-8,14-15H2/t28-,29-,34-,35-,37+,38+,39-,40-,41-,42-/m1/s1
InChIKeyVRTUYBPVEAZKQM-NOJFAUIWSA-N
MW886.81 g/mol
LogP-0.72
Rot. Bonds15

About 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 71573659) has the molecular formula C42H46O21 and a molecular weight of 886.81 g/mol. Its IUPAC name is 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID71573659
Molecular FormulaC42H46O21
Molecular Weight886.81 g/mol
Exact Mass886.25
IUPAC Name1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1cc(O)c(O)c(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O)c1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C42H46O21/c43-14-28-34(53)37(56)39(58)41(62-28)60-26-12-19(46)11-23(49)31(26)21(47)8-4-17-9-20(33(52)25(51)10-17)30-27(61-42-40(59)38(57)35(54)29(15-44)63-42)13-24(50)32(36(30)55)22(48)7-3-16-1-5-18(45)6-2-16/h1-2,5-6,9-13,28-29,34-35,37-46,49-59H,3-4,7-8,14-15H2/t28-,29-,34-,35-,37+,38+,39-,40-,41-,42-/m1/s1
InChIKeyVRTUYBPVEAZKQM-NOJFAUIWSA-N
XLogP-0.72
TPSA374.51 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.81
LogP ≤ 5-0.72
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 101049645
1-azido-3-methylbutane;1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163732285
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163033735
4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid
CID 101049647
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate
CID 71716160
(E)-4-[5-[3-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
CID 99947327
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 157364076

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (CID 71573659) is 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is O=C(CCc1cc(O)c(O)c(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O)c1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is VRTUYBPVEAZKQM-NOJFAUIWSA-N. The full InChI is InChI=1S/C42H46O21/c43-14-28-34(53)37(56)39(58)41(62-28)60-26-12-19(46)11-23(49)31(26)21(47)8-4-17-9-20(33(52)25(51)10-17)30-27(61-42-40(59)38(57)35(54)29(15-44)63-42)13-24(50)32(36(30)55)22(48)7-3-16-1-5-18(45)6-2-16/h1-2,5-6,9-13,28-29,34-35,37-46,49-59H,3-4,7-8,14-15H2/t28-,29-,34-,35-,37+,38+,39-,40-,41-,42-/m1/s1.
What are the key properties of 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?
1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 886.81 g/mol, XLogP of -0.72, 15 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2,3-dihydroxyphenyl]-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 71573659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).