[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

C38H51NO18 — CID 162871720

About [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 162871720) has the molecular formula C38H51NO18 and a molecular weight of 809.81 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 162871720
• Molecular Formula: C38H51NO18
• Molecular Weight: 809.81 g/mol
• Exact Mass: 809.31
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OC[C@@H]2O[C@H](O[C@H]3[C@H](Oc4ccc(CCNC(C)=O)cc4)O[C@H](C)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)/t18-,24+,25+,27-,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+/m1/s1
• InChIKey: SZOYKWQCOASJDH-UUWSZJLPSA-N
• XLogP: -2.51
• TPSA: 281.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.81
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate (CID 162871720) is [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC[C@@H]2O[C@H](O[C@H]3[C@H](Oc4ccc(CCNC(C)=O)cc4)O[C@H](C)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is SZOYKWQCOASJDH-UUWSZJLPSA-N. The full InChI is InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)/t18-,24+,25+,27-,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate?

[(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 809.81 g/mol, XLogP of -2.51, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-6-[(2S,3R,4S,5R,6R)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162871720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).