(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C39H64O15 — CID 132918131

About (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 132918131) has the molecular formula C39H64O15 and a molecular weight of 772.93 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 132918131
• Molecular Formula: C39H64O15
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.42
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]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@]5(O)C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C39H64O15/c1-17-5-10-39(49-16-17)18(2)27-23(54-39)12-22-20-6-9-38(48)13-19(11-26(42)37(38,4)21(20)7-8-36(22,27)3)50-34-32(47)30(45)33(25(15-41)52-34)53-35-31(46)29(44)28(43)24(14-40)51-35/h17-35,40-48H,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-/m1/s1
• InChIKey: OMYDRFGCYXMVPV-PXYHDQGOSA-N
• XLogP: -0.47
• TPSA: 237.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 132918131) is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]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@]5(O)C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OMYDRFGCYXMVPV-PXYHDQGOSA-N. The full InChI is InChI=1S/C39H64O15/c1-17-5-10-39(49-16-17)18(2)27-23(54-39)12-22-20-6-9-38(48)13-19(11-26(42)37(38,4)21(20)7-8-36(22,27)3)50-34-32(47)30(45)33(25(15-41)52-34)53-35-31(46)29(44)28(43)24(14-40)51-35/h17-35,40-48H,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-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 772.93 g/mol, XLogP of -0.47, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16S,18S)-14,18-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 132918131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).