[1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium

C45H49O27+ — CID 100927672

About [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium

[1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium (PubChem CID 100927672) has the molecular formula C45H49O27+ and a molecular weight of 1021.86 g/mol. Its IUPAC name is [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
• PubChem CID: 100927672
• Molecular Formula: C45H49O27+
• Molecular Weight: 1021.86 g/mol
• Exact Mass: 1021.25
• IUPAC Name: [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc(=O)cc(O)c-4cc3O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-47,49,54-63H,12-15H2,(H,50,51)/p+1/t26-,27-,28-,33-,34-,35-,36+,37+,38+,39-,40?,41-,43-,44-,45-/m1/s1
• InChIKey: KVCQTZKHGGJWHT-DVVZLXBGSA-O
• XLogP: -3.67
• TPSA: 442.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.86
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

The IUPAC name of [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium (CID 100927672) is [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium.

What is the SMILES notation for [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

The canonical SMILES for [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc(=O)cc(O)c-4cc3O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

The InChIKey is KVCQTZKHGGJWHT-DVVZLXBGSA-O. The full InChI is InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-47,49,54-63H,12-15H2,(H,50,51)/p+1/t26-,27-,28-,33-,34-,35-,36+,37+,38+,39-,40?,41-,43-,44-,45-/m1/s1.

What are the key properties of [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium?

[1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium has a molecular weight of 1021.86 g/mol, XLogP of -3.67, 16 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium is sourced from PubChem (CID 100927672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).