[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C41H52O11 — CID 90480484

IUPAC[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H52O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(46)50-28-35-38(47)39(48)40(49)41(52-35)51-34-27-31(43)26-33(45)37(34)32(44)25-22-29-20-23-30(42)24-21-29/h3-4,6-7,9-10,12-13,15-16,20-21,23-24,26-27,35,38-43,45,47-49H,2,5,8,11,14,17-19,22,25,28H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t35-,38-,39+,40-,41-/m1/s1
InChIKeyAZYCBUBWRRUQOE-VNRSKYGSSA-N
MW720.86 g/mol
LogP6.27
Rot. Bonds21

About [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 90480484) has the molecular formula C41H52O11 and a molecular weight of 720.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID90480484
Molecular FormulaC41H52O11
Molecular Weight720.86 g/mol
Exact Mass720.35
IUPAC Name[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H52O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(46)50-28-35-38(47)39(48)40(49)41(52-35)51-34-27-31(43)26-33(45)37(34)32(44)25-22-29-20-23-30(42)24-21-29/h3-4,6-7,9-10,12-13,15-16,20-21,23-24,26-27,35,38-43,45,47-49H,2,5,8,11,14,17-19,22,25,28H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t35-,38-,39+,40-,41-/m1/s1
InChIKeyAZYCBUBWRRUQOE-VNRSKYGSSA-N
XLogP6.27
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

[(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
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
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-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163033735
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 171337357
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-[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 162861395
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
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one
CID 162821801
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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
CID 67800482
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 90480484) is [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is AZYCBUBWRRUQOE-VNRSKYGSSA-N. The full InChI is InChI=1S/C41H52O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(46)50-28-35-38(47)39(48)40(49)41(52-35)51-34-27-31(43)26-33(45)37(34)32(44)25-22-29-20-23-30(42)24-21-29/h3-4,6-7,9-10,12-13,15-16,20-21,23-24,26-27,35,38-43,45,47-49H,2,5,8,11,14,17-19,22,25,28H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t35-,38-,39+,40-,41-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 720.86 g/mol, XLogP of 6.27, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 90480484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).