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

C39H64O14 — CID 162972539

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

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162972539) has the molecular formula C39H64O14 and a molecular weight of 756.93 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162972539
• Molecular Formula: C39H64O14
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.43
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)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](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[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/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37+,38+,39-/m0/s1
• InChIKey: ZGVRGXGXZKITGK-FWESBXLHSA-N
• XLogP: 0.41
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162972539) is (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)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](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[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,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZGVRGXGXZKITGK-FWESBXLHSA-N. The full InChI is InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37+,38+,39-/m0/s1.

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

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 756.93 g/mol, XLogP of 0.41, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9R,12S,13R,15S,16S,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162972539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).