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

C39H64O15 — CID 162858527

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

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162858527) 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,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162858527
• Molecular Formula: C39H64O15
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.42
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1CO[C@@]2(O[C@H]3[C@H](O)[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1
• InChI: InChI=1S/C39H64O15/c1-16-11-24(42)39(49-15-16)17(2)25-33(54-39)29(45)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-36-34(31(47)28(44)23(14-41)52-36)53-35-32(48)30(46)27(43)22(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,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: OWJBOTNJAKRILN-BNJCIKPCSA-N
• XLogP: -0.62
• 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	-0.62
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,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162858527) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(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,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1CO[C@@]2(O[C@H]3[C@H](O)[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1.

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

The InChIKey is OWJBOTNJAKRILN-BNJCIKPCSA-N. The full InChI is InChI=1S/C39H64O15/c1-16-11-24(42)39(49-15-16)17(2)25-33(54-39)29(45)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-36-34(31(47)28(44)23(14-41)52-36)53-35-32(48)30(46)27(43)22(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,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,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 772.93 g/mol, XLogP of -0.62, 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,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'R,6S,7S,8R,9S,12S,13S,16S,18R)-3,3'-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-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162858527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).