[(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate

C43H66O16 — CID 163042271

About [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate

[(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate (PubChem CID 163042271) has the molecular formula C43H66O16 and a molecular weight of 838.99 g/mol. Its IUPAC name is [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate
• PubChem CID: 163042271
• Molecular Formula: C43H66O16
• Molecular Weight: 838.99 g/mol
• Exact Mass: 838.44
• IUPAC Name: [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C/C=C/[C@]1(C)OC(=O)[C@@]23[C@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO)[C@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@]31O
• InChI: InChI=1S/C43H66O16/c1-21(45)58-37(2,3)13-9-14-41(8)42(53)17-16-40(7)22-10-11-26-38(4,5)28(12-15-39(26,6)23(22)18-27(47)43(40,42)36(52)59-41)56-35-32(51)30(49)33(25(19-44)55-35)57-34-31(50)29(48)24(46)20-54-34/h9,14,18,22,24-35,44,46-51,53H,10-13,15-17,19-20H2,1-8H3/b14-9+/t22-,24+,25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,39-,40+,41+,42-,43+/m1/s1
• InChIKey: UVYDOQPZXDZRSJ-YNABBUPLSA-N
• XLogP: 0.91
• TPSA: 251.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.99
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate?

The IUPAC name of [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate (CID 163042271) is [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate.

What is the SMILES notation for [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate?

The canonical SMILES for [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate is CC(=O)OC(C)(C)C/C=C/[C@]1(C)OC(=O)[C@@]23[C@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO)[C@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@]31O.

What is the InChIKey of [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate?

The InChIKey is UVYDOQPZXDZRSJ-YNABBUPLSA-N. The full InChI is InChI=1S/C43H66O16/c1-21(45)58-37(2,3)13-9-14-41(8)42(53)17-16-40(7)22-10-11-26-38(4,5)28(12-15-39(26,6)23(22)18-27(47)43(40,42)36(52)59-41)56-35-32(51)30(49)33(25(19-44)55-35)57-34-31(50)29(48)24(46)20-54-34/h9,14,18,22,24-35,44,46-51,53H,10-13,15-17,19-20H2,1-8H3/b14-9+/t22-,24+,25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,39-,40+,41+,42-,43+/m1/s1.

What are the key properties of [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate?

[(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate has a molecular weight of 838.99 g/mol, XLogP of 0.91, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[(1S,2S,5S,6S,9R,10R,13S,16S,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-6-yl]-2-methylpent-4-en-2-yl] acetate is sourced from PubChem (CID 163042271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).