[1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium

C43H49O23+ — CID 101263041

About [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium

[1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium (PubChem CID 101263041) has the molecular formula C43H49O23+ and a molecular weight of 933.84 g/mol. Its IUPAC name is [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium
• PubChem CID: 101263041
• Molecular Formula: C43H49O23+
• Molecular Weight: 933.84 g/mol
• Exact Mass: 933.27
• IUPAC Name: [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1ccc(O)c(OC)c1)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]3[C@H](O)[C@@H](O)C(Oc4cc5c(O)cc(=O)cc-5oc4-c4ccc(O)c(OC)c4)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H]1O
• InChI: InChI=1S/C43H48O23/c1-57-25-9-17(3-6-21(25)47)4-8-31(50)59-16-30-32(51)35(54)42(64-30)65-40-29(15-45)63-43(37(56)34(40)53)66-39-28(14-44)62-41(36(55)33(39)52)61-27-13-20-23(49)11-19(46)12-24(20)60-38(27)18-5-7-22(48)26(10-18)58-2/h3-13,28-30,32-37,39-45,47-49,51-56H,14-16H2,1-2H3/p+1/t28-,29-,30-,32+,33-,34-,35-,36-,37-,39+,40-,41?,42+,43?/m1/s1
• InChIKey: SSNBSJCAGAEYNM-FFZZLIKYSA-O
• XLogP: -1.75
• TPSA: 357.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.84
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium?

The IUPAC name of [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium (CID 101263041) is [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium.

What is the SMILES notation for [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium?

The canonical SMILES for [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1ccc(O)c(OC)c1)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]3[C@H](O)[C@@H](O)C(Oc4cc5c(O)cc(=O)cc-5oc4-c4ccc(O)c(OC)c4)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H]1O.

What is the InChIKey of [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium?

The InChIKey is SSNBSJCAGAEYNM-FFZZLIKYSA-O. The full InChI is InChI=1S/C43H48O23/c1-57-25-9-17(3-6-21(25)47)4-8-31(50)59-16-30-32(51)35(54)42(64-30)65-40-29(15-45)63-43(37(56)34(40)53)66-39-28(14-44)62-41(36(55)33(39)52)61-27-13-20-23(49)11-19(46)12-24(20)60-38(27)18-5-7-22(48)26(10-18)58-2/h3-13,28-30,32-37,39-45,47-49,51-56H,14-16H2,1-2H3/p+1/t28-,29-,30-,32+,33-,34-,35-,36-,37-,39+,40-,41?,42+,43?/m1/s1.

What are the key properties of [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium?

[1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium has a molecular weight of 933.84 g/mol, XLogP of -1.75, 15 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium is sourced from PubChem (CID 101263041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).