3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

C36H54O13 — CID 162979206

About 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one (PubChem CID 162979206) has the molecular formula C36H54O13 and a molecular weight of 694.82 g/mol. Its IUPAC name is 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
• PubChem CID: 162979206
• Molecular Formula: C36H54O13
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.36
• IUPAC Name: 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
• SMILES: CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)C(=O)[C@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H54O13/c1-18-30(49-31-29(41)28(40)27(39)23(16-37)48-31)22(44-4)14-26(46-18)47-20-5-9-34(3)24-7-8-33(2)21(19-13-25(38)45-17-19)6-10-35(24,32(33)42)11-12-36(34,43)15-20/h13,18,20-24,26-31,37,39-41,43H,5-12,14-17H2,1-4H3/t18-,20-,21-,22-,23+,24-,26+,27+,28-,29+,30-,31-,33+,34+,35-,36-/m1/s1
• InChIKey: MKWVCEMOESPZEW-PXCVMWEGSA-N
• XLogP: 1.29
• TPSA: 190.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

The IUPAC name of 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one (CID 162979206) is 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one.

What is the SMILES notation for 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

The canonical SMILES for 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one is CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)C(=O)[C@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

The InChIKey is MKWVCEMOESPZEW-PXCVMWEGSA-N. The full InChI is InChI=1S/C36H54O13/c1-18-30(49-31-29(41)28(40)27(39)23(16-37)48-31)22(44-4)14-26(46-18)47-20-5-9-34(3)24-7-8-33(2)21(19-13-25(38)45-17-19)6-10-35(24,32(33)42)11-12-36(34,43)15-20/h13,18,20-24,26-31,37,39-41,43H,5-12,14-17H2,1-4H3/t18-,20-,21-,22-,23+,24-,26+,27+,28-,29+,30-,31-,33+,34+,35-,36-/m1/s1.

What are the key properties of 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?

3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one has a molecular weight of 694.82 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4R,6R,9S,10R,13S,14R)-4-hydroxy-6-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one is sourced from PubChem (CID 162979206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).