[6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate

C46H58O23 — CID 163074372

About [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate

[6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate (PubChem CID 163074372) has the molecular formula C46H58O23 and a molecular weight of 978.95 g/mol. Its IUPAC name is [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate.

Molecular Properties

• Compound Name: [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate
• PubChem CID: 163074372
• Molecular Formula: C46H58O23
• Molecular Weight: 978.95 g/mol
• Exact Mass: 978.34
• IUPAC Name: [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate
• SMILES: CCC(=O)OC1C(COC(C)=O)OC(OC2C(O)C(Oc3c(-c4ccc(OC)cc4)oc4c(CC=C(C)C)c(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(C)C2OC(C)=O)C(O)C1O
• InChI: InChI=1S/C46H58O23/c1-8-29(51)66-41-28(17-60-20(5)48)65-45(36(57)34(41)55)69-43-37(58)46(61-19(4)38(43)62-21(6)49)68-42-32(53)30-25(50)15-26(63-44-35(56)33(54)31(52)27(16-47)64-44)24(14-9-18(2)3)40(30)67-39(42)22-10-12-23(59-7)13-11-22/h9-13,15,19,27-28,31,33-38,41,43-47,50,52,54-58H,8,14,16-17H2,1-7H3
• InChIKey: RCMXZEHMIDYYSZ-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 335.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.95
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate?

The IUPAC name of [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate (CID 163074372) is [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate.

What is the SMILES notation for [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate?

The canonical SMILES for [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate is CCC(=O)OC1C(COC(C)=O)OC(OC2C(O)C(Oc3c(-c4ccc(OC)cc4)oc4c(CC=C(C)C)c(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(C)C2OC(C)=O)C(O)C1O.

What is the InChIKey of [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate?

The InChIKey is RCMXZEHMIDYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O23/c1-8-29(51)66-41-28(17-60-20(5)48)65-45(36(57)34(41)55)69-43-37(58)46(61-19(4)38(43)62-21(6)49)68-42-32(53)30-25(50)15-26(63-44-35(56)33(54)31(52)27(16-47)64-44)24(14-9-18(2)3)40(30)67-39(42)22-10-12-23(59-7)13-11-22/h9-13,15,19,27-28,31,33-38,41,43-47,50,52,54-58H,8,14,16-17H2,1-7H3.

What are the key properties of [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate?

[6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate has a molecular weight of 978.95 g/mol, XLogP of -0.01, 16 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-2-(acetyloxymethyl)-4,5-dihydroxyoxan-3-yl] propanoate is sourced from PubChem (CID 163074372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).