3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C75H82O43 — CID 162808861

About 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162808861) has the molecular formula C75H82O43 and a molecular weight of 1671.44 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162808861
• Molecular Formula: C75H82O43
• Molecular Weight: 1671.44 g/mol
• Exact Mass: 1670.42
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O[C@@H]6O[C@H](COC(=O)C=Cc7ccc(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O)c(O)c5)[C@@H](O)[C@H](O)C4O)c3)Oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C75H82O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-20,45-49,55-69,71-82,89-103H,21-27H2,(H,83,84)/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68?,69-,71-,72-,73-,74-,75-/m1/s1
• InChIKey: VCIWDWMEMHXARH-OBPARLSJSA-N
• XLogP: -5.43
• TPSA: 689.09 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.44
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	42

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162808861) is 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O[C@@H]6O[C@H](COC(=O)C=Cc7ccc(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O)c(O)c5)[C@@H](O)[C@H](O)C4O)c3)Oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is VCIWDWMEMHXARH-OBPARLSJSA-N. The full InChI is InChI=1S/C75H82O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-20,45-49,55-69,71-82,89-103H,21-27H2,(H,83,84)/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68?,69-,71-,72-,73-,74-,75-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1671.44 g/mol, XLogP of -5.43, 28 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[[7-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162808861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).