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

C58H63O32+ — CID 100969097

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

[1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium (PubChem CID 100969097) has the molecular formula C58H63O32+ and a molecular weight of 1272.11 g/mol. Its IUPAC name is [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium
• PubChem CID: 100969097
• Molecular Formula: C58H63O32+
• Molecular Weight: 1272.11 g/mol
• Exact Mass: 1271.33
• IUPAC Name: [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1cc(OC)c(O)c(OC)c1)OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O[C@@H]5O[C@H](COC(=O)C=Cc6cc(OC)c(O)c(OC)c6)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(=O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• 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)/p+1/t37-,38-,39-,46-,47-,48-,49+,50+,51+,52-,53-,54-,56-,57-,58-/m1/s1
• InChIKey: ZPYSEVQPGOMNGL-RMMTXYDMSA-O
• XLogP: -1.37
• TPSA: 485.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.11
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium?

The IUPAC name of [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium (CID 100969097) is [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium.

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

The canonical SMILES for [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1cc(OC)c(O)c(OC)c1)OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O[C@@H]5O[C@H](COC(=O)C=Cc6cc(OC)c(O)c(OC)c6)[C@@H](O)[C@H](O)[C@H]5O)c4)c(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(=O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is ZPYSEVQPGOMNGL-RMMTXYDMSA-O. 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)/p+1/t37-,38-,39-,46-,47-,48-,49+,50+,51+,52-,53-,54-,56-,57-,58-/m1/s1.

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

[1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium has a molecular weight of 1272.11 g/mol, XLogP of -1.37, 23 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]oxidanium is sourced from PubChem (CID 100969097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).