[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

C42H68O16 — CID 172877867

About [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 172877867) has the molecular formula C42H68O16 and a molecular weight of 828.99 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
• PubChem CID: 172877867
• Molecular Formula: C42H68O16
• Molecular Weight: 828.99 g/mol
• Exact Mass: 828.45
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](OC(=O)[C@@H](CO)O[C@H]7CC[C@@H](O)[C@@H](CO)O7)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C42H68O16/c1-19-9-12-42(52-18-19)20(2)31-37(58-42)33(48)32-22-6-5-21-13-26(25(47)14-41(21,4)23(22)10-11-40(31,32)3)55-39-35(50)34(49)36(28(16-44)56-39)57-38(51)29(17-45)54-30-8-7-24(46)27(15-43)53-30/h19-37,39,43-50H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37-,39-,40-,41+,42-/m1/s1
• InChIKey: ZFXQATVNCHSAOP-PSPOEROTSA-N
• XLogP: 0.35
• TPSA: 243.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.99
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate (CID 172877867) is [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate is C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](OC(=O)[C@@H](CO)O[C@H]7CC[C@@H](O)[C@@H](CO)O7)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

The InChIKey is ZFXQATVNCHSAOP-PSPOEROTSA-N. The full InChI is InChI=1S/C42H68O16/c1-19-9-12-42(52-18-19)20(2)31-37(58-42)33(48)32-22-6-5-21-13-26(25(47)14-41(21,4)23(22)10-11-40(31,32)3)55-39-35(50)34(49)36(28(16-44)56-39)57-38(51)29(17-45)54-30-8-7-24(46)27(15-43)53-30/h19-37,39,43-50H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37-,39-,40-,41+,42-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 828.99 g/mol, XLogP of 0.35, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2R)-3-hydroxy-2-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 172877867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).