[1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium

C60H63O37+ — CID 102422195

About [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium

[1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium (PubChem CID 102422195) has the molecular formula C60H63O37+ and a molecular weight of 1376.13 g/mol. Its IUPAC name is [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium
• PubChem CID: 102422195
• Molecular Formula: C60H63O37+
• Molecular Weight: 1376.13 g/mol
• Exact Mass: 1375.30
• IUPAC Name: [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium
• SMILES: [H]/[O+]=C(\C=Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3oc(-c4cc(O)c(O)c(O[C@@H]5O[C@H](C(=O)O)[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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C=Cc4ccc(O)c(O)c4)cc-3c(=O)c2)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-63,65-67,73-83H,16-19H2,(H,68,69)(H,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45?,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/m1/s1
• InChIKey: OEWULMGIAMZUKA-SBOSMZFDSA-O
• XLogP: -4.37
• TPSA: 605.79 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.13
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium?

The IUPAC name of [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium (CID 102422195) is [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium.

What is the SMILES notation for [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium?

The canonical SMILES for [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium is [H]/[O+]=C(\C=Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3oc(-c4cc(O)c(O)c(O[C@@H]5O[C@H](C(=O)O)[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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C=Cc4ccc(O)c(O)c4)cc-3c(=O)c2)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium?

The InChIKey is OEWULMGIAMZUKA-SBOSMZFDSA-O. The full InChI is InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-63,65-67,73-83H,16-19H2,(H,68,69)(H,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45?,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/m1/s1.

What are the key properties of [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium?

[1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium has a molecular weight of 1376.13 g/mol, XLogP of -4.37, 22 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(3,4-dihydroxyphenyl)prop-2-enylidene]oxidanium is sourced from PubChem (CID 102422195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).