3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

C58H62O32 — CID 163191727

About 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 163191727) has the molecular formula C58H62O32 and a molecular weight of 1271.10 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163191727
• Molecular Formula: C58H62O32
• Molecular Weight: 1271.10 g/mol
• Exact Mass: 1270.32
• IUPAC Name: 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](Oc3cc4oc(-c5ccc(O)c(O[C@@H]6O[C@H](COC(=O)C=Cc7cc(OC)c(O)c(OC)c7)[C@H](O)[C@@H](O)[C@@H]6O)c5)c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@H]5O)cc-4c(=O)c3)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-59,66-76H,19-22H2,1-4H3,(H,61,62)/t37-,38+,39+,46-,47-,48-,49-,50+,51-,52-,53-,54+,56+,57+,58+/m0/s1
• InChIKey: ZPYSEVQPGOMNGL-GWYGHXKNSA-N
• XLogP: -1.35
• TPSA: 481.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.10
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 163191727) is 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid is COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](Oc3cc4oc(-c5ccc(O)c(O[C@@H]6O[C@H](COC(=O)C=Cc7cc(OC)c(O)c(OC)c7)[C@H](O)[C@@H](O)[C@@H]6O)c5)c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@H]5O)cc-4c(=O)c3)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is ZPYSEVQPGOMNGL-GWYGHXKNSA-N. The full InChI is InChI=1S/C58H62O32/c1-77-32-11-23(12-33(78-2)44(32)66)5-9-41(63)81-20-37-46(68)49(71)52(74)56(88-37)84-26-16-29(60)27-18-36(87-58-54(76)51(73)48(70)39(90-58)22-83-43(65)19-40(61)62)55(85-30(27)17-26)25-7-8-28(59)31(15-25)86-57-53(75)50(72)47(69)38(89-57)21-82-42(64)10-6-24-13-34(79-3)45(67)35(14-24)80-4/h5-18,37-39,46-54,56-59,66-76H,19-22H2,1-4H3,(H,61,62)/t37-,38+,39+,46-,47-,48-,49-,50+,51-,52-,53-,54+,56+,57+,58+/m0/s1.

What are the key properties of 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 1271.10 g/mol, XLogP of -1.35, 23 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163191727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).