(2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C43H70O16 — CID 56833335

About (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 56833335) has the molecular formula C43H70O16 and a molecular weight of 843.02 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 56833335
• Molecular Formula: C43H70O16
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.47
• IUPAC Name: (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C43H70O16/c1-19-7-12-43(55-15-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)56-40-36(51)33(48)37(58-39-35(50)32(47)27(45)17-53-39)29(57-40)18-54-38-34(49)31(46)26(44)16-52-38/h19-40,44-51H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+/m0/s1
• InChIKey: LJWQGBHQGFNPJP-VNEIAOGUSA-N
• XLogP: 0.54
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	0.54
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 (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 56833335) is (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

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

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

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

The InChIKey is LJWQGBHQGFNPJP-VNEIAOGUSA-N. The full InChI is InChI=1S/C43H70O16/c1-19-7-12-43(55-15-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)56-40-36(51)33(48)37(58-39-35(50)32(47)27(45)17-53-39)29(57-40)18-54-38-34(49)31(46)26(44)16-52-38/h19-40,44-51H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+/m0/s1.

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

(2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 843.02 g/mol, XLogP of 0.54, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 56833335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).