[5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C42H60O17 — CID 75163162

About [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 75163162) has the molecular formula C42H60O17 and a molecular weight of 836.92 g/mol. Its IUPAC name is [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 75163162
• Molecular Formula: C42H60O17
• Molecular Weight: 836.92 g/mol
• Exact Mass: 836.38
• IUPAC Name: [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2(O)COC(OCC3OC(OC4CCC5(C)C6CCC7CC6(CCC5C4(C)C=O)CC7(O)CO)C(O)C(O)C3O)C2O)cc(OC)c1O
• InChI: InChI=1S/C42H60O17/c1-38-11-10-29(39(2,18-43)27(38)9-12-40-15-23(6-7-28(38)40)41(51,17-40)19-44)59-36-34(49)33(48)32(47)26(58-36)16-55-37-35(50)42(52,21-57-37)20-56-30(45)8-5-22-13-24(53-3)31(46)25(14-22)54-4/h5,8,13-14,18,23,26-29,32-37,44,46-52H,6-7,9-12,15-17,19-21H2,1-4H3
• InChIKey: UEWHVWKUEYNHTH-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.92
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 75163162) is [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2(O)COC(OCC3OC(OC4CCC5(C)C6CCC7CC6(CCC5C4(C)C=O)CC7(O)CO)C(O)C(O)C3O)C2O)cc(OC)c1O.

What is the InChIKey of [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is UEWHVWKUEYNHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O17/c1-38-11-10-29(39(2,18-43)27(38)9-12-40-15-23(6-7-28(38)40)41(51,17-40)19-44)59-36-34(49)33(48)32(47)26(58-36)16-55-37-35(50)42(52,21-57-37)20-56-30(45)8-5-22-13-24(53-3)31(46)25(14-22)54-4/h5,8,13-14,18,23,26-29,32-37,44,46-52H,6-7,9-12,15-17,19-21H2,1-4H3.

What are the key properties of [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 836.92 g/mol, XLogP of 0.57, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 75163162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).