[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

C38H40O17 — CID 157230695

About [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate (PubChem CID 157230695) has the molecular formula C38H40O17 and a molecular weight of 768.72 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate
• PubChem CID: 157230695
• Molecular Formula: C38H40O17
• Molecular Weight: 768.72 g/mol
• Exact Mass: 768.23
• IUPAC Name: [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)cc(O)c4c3=O)C(O)[C@@H](O)[C@@H]2O)ccc1C
• InChI: InChI=1S/C38H40O17/c1-16-4-5-18(12-23(16)49-3)6-11-26(41)50-15-25-29(43)32(46)34(48)38(54-25)55-36-30(44)27-22(40)13-21(52-37-33(47)31(45)28(42)17(2)51-37)14-24(27)53-35(36)19-7-9-20(39)10-8-19/h4-14,17,25,28-29,31-34,37-40,42-43,45-48H,15H2,1-3H3/b11-6+/t17?,25?,28-,29+,31-,32-,33?,34?,37-,38-/m0/s1
• InChIKey: JMLAMAYVJMCPPE-NXOXOPKGSA-N
• XLogP: 0.84
• TPSA: 264.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.72
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate?

The IUPAC name of [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate (CID 157230695) is [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)cc(O)c4c3=O)C(O)[C@@H](O)[C@@H]2O)ccc1C.

What is the InChIKey of [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate?

The InChIKey is JMLAMAYVJMCPPE-NXOXOPKGSA-N. The full InChI is InChI=1S/C38H40O17/c1-16-4-5-18(12-23(16)49-3)6-11-26(41)50-15-25-29(43)32(46)34(48)38(54-25)55-36-30(44)27-22(40)13-21(52-37-33(47)31(45)28(42)17(2)51-37)14-24(27)53-35(36)19-7-9-20(39)10-8-19/h4-14,17,25,28-29,31-34,37-40,42-43,45-48H,15H2,1-3H3/b11-6+/t17?,25?,28-,29+,31-,32-,33?,34?,37-,38-/m0/s1.

What are the key properties of [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate?

[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate has a molecular weight of 768.72 g/mol, XLogP of 0.84, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 157230695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).