[(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C34H38O18 — CID 163074694

About [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 163074694) has the molecular formula C34H38O18 and a molecular weight of 734.66 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 163074694
• Molecular Formula: C34H38O18
• Molecular Weight: 734.66 g/mol
• Exact Mass: 734.21
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: COc1cc2c(c(OC)c1O)[C@H](c1ccc(O)cc1)[C@H]1C(=O)O[C@H]3[C@@H](O)[C@@H](COC(=O)C1=C2)O[C@@]3(CO)O[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C34H38O18/c1-13(36)47-10-19-24(38)27(41)28(42)33(49-19)52-34(12-35)30-26(40)20(51-34)11-48-31(43)17-8-15-9-18(45-2)25(39)29(46-3)22(15)21(23(17)32(44)50-30)14-4-6-16(37)7-5-14/h4-9,19-21,23-24,26-28,30,33,35,37-42H,10-12H2,1-3H3/t19-,20-,21+,23+,24-,26+,27-,28-,30+,33-,34+/m1/s1
• InChIKey: SRNQCBWVXAEHOG-BOCMNHOOSA-N
• XLogP: -1.44
• TPSA: 266.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.66
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 163074694) is [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COc1cc2c(c(OC)c1O)[C@H](c1ccc(O)cc1)[C@H]1C(=O)O[C@H]3[C@@H](O)[C@@H](COC(=O)C1=C2)O[C@@]3(CO)O[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is SRNQCBWVXAEHOG-BOCMNHOOSA-N. The full InChI is InChI=1S/C34H38O18/c1-13(36)47-10-19-24(38)27(41)28(42)33(49-19)52-34(12-35)30-26(40)20(51-34)11-48-31(43)17-8-15-9-18(45-2)25(39)29(46-3)22(15)21(23(17)32(44)50-30)14-4-6-16(37)7-5-14/h4-9,19-21,23-24,26-28,30,33,35,37-42H,10-12H2,1-3H3/t19-,20-,21+,23+,24-,26+,27-,28-,30+,33-,34+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 734.66 g/mol, XLogP of -1.44, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-[[(1S,4R,5S,17R,19S,20S)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163074694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).