[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate

C40H60O11 — CID 71716160

About [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate (PubChem CID 71716160) has the molecular formula C40H60O11 and a molecular weight of 716.91 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 nonadecanoate.

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 nonadecanoate
• PubChem CID: 71716160
• Molecular Formula: C40H60O11
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.41
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=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
• InChI: InChI=1S/C40H60O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(45)49-27-34-37(46)38(47)39(48)40(51-34)50-33-26-30(42)25-32(44)36(33)31(43)24-21-28-19-22-29(41)23-20-28/h19-20,22-23,25-26,34,37-42,44,46-48H,2-18,21,24,27H2,1H3/t34-,37-,38+,39-,40-/m1/s1
• InChIKey: GHFVTRNKIIUDNT-PNAUXZNESA-N
• XLogP: 7.00
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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 nonadecanoate?

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 nonadecanoate (CID 71716160) is [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate.

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 nonadecanoate?

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 nonadecanoate is CCCCCCCCCCCCCCCCCCC(=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 nonadecanoate?

The InChIKey is GHFVTRNKIIUDNT-PNAUXZNESA-N. The full InChI is InChI=1S/C40H60O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(45)49-27-34-37(46)38(47)39(48)40(51-34)50-33-26-30(42)25-32(44)36(33)31(43)24-21-28-19-22-29(41)23-20-28/h19-20,22-23,25-26,34,37-42,44,46-48H,2-18,21,24,27H2,1H3/t34-,37-,38+,39-,40-/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 nonadecanoate?

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate has a molecular weight of 716.91 g/mol, XLogP of 7.00, 25 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 nonadecanoate is sourced from PubChem (CID 71716160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).